6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine

C14H20ClN7 — CID 167895966

IUPAC6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine
SMILESCNc1c(Cl)ncnc1NC[C@@H]1CNC[C@H]1c1cncn1C
InChIInChI=1S/C14H20ClN7/c1-16-12-13(15)20-7-21-14(12)19-4-9-3-17-5-10(9)11-6-18-8-22(11)2/h6-10,16-17H,3-5H2,1-2H3,(H,19,20,21)/t9-,10+/m0/s1
InChIKeyCAUIWUMPEKBWTK-VHSXEESVSA-N
MW321.82 g/mol
LogP1.32
Rot. Bonds5

About 6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine

6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine (PubChem CID 167895966) has the molecular formula C14H20ClN7 and a molecular weight of 321.82 g/mol. Its IUPAC name is 6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine
PubChem CID167895966
Molecular FormulaC14H20ClN7
Molecular Weight321.82 g/mol
Exact Mass321.15
IUPAC Name6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine
SMILESCNc1c(Cl)ncnc1NC[C@@H]1CNC[C@H]1c1cncn1C
InChIInChI=1S/C14H20ClN7/c1-16-12-13(15)20-7-21-14(12)19-4-9-3-17-5-10(9)11-6-18-8-22(11)2/h6-10,16-17H,3-5H2,1-2H3,(H,19,20,21)/t9-,10+/m0/s1
InChIKeyCAUIWUMPEKBWTK-VHSXEESVSA-N
XLogP1.32
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.82
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
CID 138016137
N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 138016125
(3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124510743
methyl 4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylate
CID 114486601
3-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]pentan-1-ol
CID 133490479
2-(3-methylimidazol-4-yl)cyclopropan-1-amine
CID 66119241
N-[[2-(3-methylimidazol-4-yl)cyclopropyl]methyl]propan-2-amine
CID 66116304
1-[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
CID 133464635
3-(4-fluorophenyl)-4-(3-methylimidazol-4-yl)piperidine
CID 79437418
2-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 64911092
4-[[[6-chloro-5-(methylamino)pyrimidin-4-yl]amino]methyl]oxane-4-carboxamide
CID 133464560
3-cyclopentyl-4-(3-methylimidazol-4-yl)piperidine
CID 112570860

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine (CID 167895966) is 6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine is CNc1c(Cl)ncnc1NC[C@@H]1CNC[C@H]1c1cncn1C.
What is the InChIKey of 6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine?
The InChIKey is CAUIWUMPEKBWTK-VHSXEESVSA-N. The full InChI is InChI=1S/C14H20ClN7/c1-16-12-13(15)20-7-21-14(12)19-4-9-3-17-5-10(9)11-6-18-8-22(11)2/h6-10,16-17H,3-5H2,1-2H3,(H,19,20,21)/t9-,10+/m0/s1.
What are the key properties of 6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine?
6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine has a molecular weight of 321.82 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-N-methyl-4-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 167895966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).