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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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).