methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate

C18H20ClN3O3 — CID 58220775

IUPACmethyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(N[C@@H](CO)Cc2ccccc2)c1Cl
InChIInChI=1S/C18H20ClN3O3/c1-25-18(24)15-14(19)17(22-16(21-15)12-7-8-12)20-13(10-23)9-11-5-3-2-4-6-11/h2-6,12-13,23H,7-10H2,1H3,(H,20,21,22)/t13-/m1/s1
InChIKeyOKSMCKKVFVSDON-CYBMUJFWSA-N
MW361.83 g/mol
LogP2.81
Rot. Bonds7

About methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate

methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate (PubChem CID 58220775) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate
PubChem CID58220775
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Namemethyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)nc(N[C@@H](CO)Cc2ccccc2)c1Cl
InChIInChI=1S/C18H20ClN3O3/c1-25-18(24)15-14(19)17(22-16(21-15)12-7-8-12)20-13(10-23)9-11-5-3-2-4-6-11/h2-6,12-13,23H,7-10H2,1H3,(H,20,21,22)/t13-/m1/s1
InChIKeyOKSMCKKVFVSDON-CYBMUJFWSA-N
XLogP2.81
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate with MolForge

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Related Compounds

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
N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide
CID 67094511
methyl 6-[[2-(4-bromophenyl)-2-fluoroethyl]amino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220726
methyl 5-chloro-2-cyclopropyl-6-[[(3S,4S)-4-hydroxyoxolan-3-yl]amino]pyrimidine-4-carboxylate
CID 58220840
methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220920
methyl 5-chloro-2-cyclopropyl-6-[(2-morpholin-4-ylphenyl)methylamino]pyrimidine-4-carboxylate
CID 58220912
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
methyl 6-chloro-2-cyclopropyl-5-methylpyrimidine-4-carboxylate
CID 84690746
methyl 6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-7H-purin-9-ium-2-carboxylate
CID 123394749
methyl 5-chloro-2-cyclopropyl-6-[methyl(pyridin-4-yl)amino]pyrimidine-4-carboxylate
CID 67094450
5-chloro-2-cyclopropyl-6-(methylamino)pyrimidine-4-carboxylic acid
CID 83869042
2-[(3-chloro-2-pyridinyl)amino]-3-phenylpropan-1-ol
CID 63261066

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate (CID 58220775) is methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)nc(N[C@@H](CO)Cc2ccccc2)c1Cl.
What is the InChIKey of methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate?
The InChIKey is OKSMCKKVFVSDON-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-25-18(24)15-14(19)17(22-16(21-15)12-7-8-12)20-13(10-23)9-11-5-3-2-4-6-11/h2-6,12-13,23H,7-10H2,1H3,(H,20,21,22)/t13-/m1/s1.
What are the key properties of methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-cyclopropyl-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 58220775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).