N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide

C22H21ClN4O — CID 67094511

IUPACN-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1)c1nc(C2CC2)nc(NCc2ccccc2)c1Cl
InChIInChI=1S/C22H21ClN4O/c23-18-19(22(28)25-14-16-9-5-2-6-10-16)26-20(17-11-12-17)27-21(18)24-13-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,25,28)(H,24,26,27)
InChIKeyXTCQWMYXPCVUTA-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.55
Rot. Bonds7

About N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide

N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide (PubChem CID 67094511) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide
PubChem CID67094511
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC NameN-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide
SMILESO=C(NCc1ccccc1)c1nc(C2CC2)nc(NCc2ccccc2)c1Cl
InChIInChI=1S/C22H21ClN4O/c23-18-19(22(28)25-14-16-9-5-2-6-10-16)26-20(17-11-12-17)27-21(18)24-13-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,25,28)(H,24,26,27)
InChIKeyXTCQWMYXPCVUTA-UHFFFAOYSA-N
XLogP4.55
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
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
methyl 5-chloro-2-cyclopropyl-6-[[2-(trifluoromethyl)phenyl]methylamino]pyrimidine-4-carboxylate
CID 58220874
N-benzyl-6-chloro-2-cyclohexyl-5-ethylpyrimidin-4-amine
CID 87726327
N-benzyl-2,4,5,6-tetrachloropyridine-3-carboxamide
CID 628678
5-chloro-2-cyclopropyl-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 67094756
methyl 6-[(5-bromofuran-2-yl)methylamino]-5-chloro-2-cyclopropylpyrimidine-4-carboxylate
CID 58220920
5-chloro-2-cyclopropyl-6-(methylamino)pyrimidine-4-carboxylic acid
CID 83869042
4-N-benzyl-2-cyclopropyl-6-ethoxypyrimidine-4,5-diamine
CID 82456251
4-[4-[(3,4-dichlorophenyl)methylamino]-9H-pyrimido[4,5-b]indol-2-yl]cyclohexane-1-carboxylic acid
CID 69182244
N-benzyl-2-cyclopropyl-6-methoxy-5-nitropyrimidin-4-amine
CID 82458864

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide (CID 67094511) is N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide is O=C(NCc1ccccc1)c1nc(C2CC2)nc(NCc2ccccc2)c1Cl.
What is the InChIKey of N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide?
The InChIKey is XTCQWMYXPCVUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c23-18-19(22(28)25-14-16-9-5-2-6-10-16)26-20(17-11-12-17)27-21(18)24-13-15-7-3-1-4-8-15/h1-10,17H,11-14H2,(H,25,28)(H,24,26,27).
What are the key properties of N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide?
N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide has a molecular weight of 392.89 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(benzylamino)-5-chloro-2-cyclopropylpyrimidine-4-carboxamide is sourced from PubChem (CID 67094511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).