5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate

C27H27Cl2N7O5 — CID 158544121

IUPAC5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl.NC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C14H14ClN3O3.C13H13ClN4O2/c1-20-14(19)11-10(15)13(16-7-9-3-2-6-21-9)18-12(17-11)8-4-5-8;14-9-10(11(15)19)17-12(7-3-4-7)18-13(9)16-6-8-2-1-5-20-8/h2-3,6,8H,4-5,7H2,1H3,(H,16,17,18);1-2,5,7H,3-4,6H2,(H2,15,19)(H,16,17,18)
InChIKeyHOWSNMQEUARKLK-UHFFFAOYSA-N
MW600.46 g/mol
LogP5.31
Rot. Bonds10

About 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate

5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (PubChem CID 158544121) has the molecular formula C27H27Cl2N7O5 and a molecular weight of 600.46 g/mol. Its IUPAC name is 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Name5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
PubChem CID158544121
Molecular FormulaC27H27Cl2N7O5
Molecular Weight600.46 g/mol
Exact Mass599.15
IUPAC Name5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl.NC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl
InChIInChI=1S/C14H14ClN3O3.C13H13ClN4O2/c1-20-14(19)11-10(15)13(16-7-9-3-2-6-21-9)18-12(17-11)8-4-5-8;14-9-10(11(15)19)17-12(7-3-4-7)18-13(9)16-6-8-2-1-5-20-8/h2-3,6,8H,4-5,7H2,1H3,(H,16,17,18);1-2,5,7H,3-4,6H2,(H2,15,19)(H,16,17,18)
InChIKeyHOWSNMQEUARKLK-UHFFFAOYSA-N
XLogP5.31
TPSA171.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500600.46
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylic acid
CID 42642642
5-chloro-2-cyclopropyl-N-(furan-2-yl)-6-(furan-2-ylmethylamino)-N-methylpyrimidine-4-carboxamide
CID 67094590
1-[5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidin-4-yl]-3-(furan-2-yl)propan-1-one
CID 58220750
methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220920
6-chloro-2-cyclopropyl-4-N-(furan-2-ylmethyl)pyrimidine-4,5-diamine
CID 82459286
methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate
CID 58220874
methyl 5-chloro-6-(furan-2-ylmethylamino)-2-(4-methoxy-2-methylphenyl)pyrimidine-4-carboxylate
CID 67095104
1-[6-(benzylamino)-5-chloro-2-cyclopropylpyrimidin-4-yl]-3-phenylpropan-1-one;methyl 6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxylate;methyl 5,6-dichloro-2-cyclopropylpyrimidine-4-carboxylate
CID 159364379
methyl 5-chloro-2-cyclopropyl-6-[(2-morpholin-4-ylphenyl)methylamino]pyrimidine-4-carboxylate
CID 58220912
methyl 5-chloro-2-(3-fluoro-4-methoxyphenyl)-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 67094420
methyl 5-chloro-2-cyclopropyl-6-[2-(3H-inden-1-yl)ethylamino]pyrimidine-4-carboxylate
CID 58220652
methyl 5-chloro-2-[4-chloro-2-(trifluoromethyl)phenyl]-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate
CID 58220608

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The IUPAC name of 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate (CID 158544121) is 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The canonical SMILES for 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl.NC(=O)c1nc(C2CC2)nc(NCc2ccco2)c1Cl.
What is the InChIKey of 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
The InChIKey is HOWSNMQEUARKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3.C13H13ClN4O2/c1-20-14(19)11-10(15)13(16-7-9-3-2-6-21-9)18-12(17-11)8-4-5-8;14-9-10(11(15)19)17-12(7-3-4-7)18-13(9)16-6-8-2-1-5-20-8/h2-3,6,8H,4-5,7H2,1H3,(H,16,17,18);1-2,5,7H,3-4,6H2,(H2,15,19)(H,16,17,18).
What are the key properties of 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate?
5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate has a molecular weight of 600.46 g/mol, XLogP of 5.31, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxamide;methyl 5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 158544121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).