3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol

C18H19ClN6O2 — CID 71166907

IUPAC3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol
SMILESNCn1cc(-c2ccnc(NC3CCOC3)n2)c(-c2cc(O)cc(Cl)c2)n1
InChIInChI=1S/C18H19ClN6O2/c19-12-5-11(6-14(26)7-12)17-15(8-25(10-20)24-17)16-1-3-21-18(23-16)22-13-2-4-27-9-13/h1,3,5-8,13,26H,2,4,9-10,20H2,(H,21,22,23)
InChIKeyUNZRITGXCDPBRF-UHFFFAOYSA-N
MW386.84 g/mol
LogP2.48
Rot. Bonds5

About 3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol

3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol (PubChem CID 71166907) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol.

Molecular Properties

Compound Name3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol
PubChem CID71166907
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC Name3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol
SMILESNCn1cc(-c2ccnc(NC3CCOC3)n2)c(-c2cc(O)cc(Cl)c2)n1
InChIInChI=1S/C18H19ClN6O2/c19-12-5-11(6-14(26)7-12)17-15(8-25(10-20)24-17)16-1-3-21-18(23-16)22-13-2-4-27-9-13/h1,3,5-8,13,26H,2,4,9-10,20H2,(H,21,22,23)
InChIKeyUNZRITGXCDPBRF-UHFFFAOYSA-N
XLogP2.48
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 24750923
3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol
CID 24752613
3-[(2-chlorophenyl)methyl]-9-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-ol
CID 130204090
3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol
CID 71166760
4-(1,3-dimethylpyrazol-4-yl)-N-(oxan-4-yl)pyrimidin-2-amine
CID 46988994
1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727469
1-[(3-chloro-4-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one;1-[(4-chloro-3-fluorophenyl)methyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 158548426
4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216781
1-[1-(3-chloro-5-fluorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 78160984
4-(3-aminopyrrolidin-1-yl)-N-(oxolan-3-yl)pyrimidin-2-amine
CID 76709052
4-N-[4-[1-methyl-3-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 155376835
4-[3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216277

Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol?
The IUPAC name of 3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol (CID 71166907) is 3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol.
What is the SMILES notation for 3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol?
The canonical SMILES for 3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol is NCn1cc(-c2ccnc(NC3CCOC3)n2)c(-c2cc(O)cc(Cl)c2)n1.
What is the InChIKey of 3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol?
The InChIKey is UNZRITGXCDPBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c19-12-5-11(6-14(26)7-12)17-15(8-25(10-20)24-17)16-1-3-21-18(23-16)22-13-2-4-27-9-13/h1,3,5-8,13,26H,2,4,9-10,20H2,(H,21,22,23).
What are the key properties of 3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol?
3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol has a molecular weight of 386.84 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol is sourced from PubChem (CID 71166907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).