HPMRUHQNZVYUCA-UHFFFAOYSA-N

Name: HPMRUHQNZVYUCA-UHFFFAOYSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₂₇N₇O — CID 66696899

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine

SMILESc1ccc2c(c1)nnn2-c1ccnc(NC2CCC(CN3CCOCC3)CC2)n1

InChIInChI=1S/C21H27N7O/c1-2-4-19-18(3-1)25-26-28(19)20-9-10-22-21(24-20)23-17-7-5-16(6-8-17)15-27-11-13-29-14-12-27/h1-4,9-10,16-17H,5-8,11-15H2,(H,22,23,24)

InChIKeyHPMRUHQNZVYUCA-UHFFFAOYSA-N

MW393.50 g/mol

LogP2.51

Rot. Bonds5

About HPMRUHQNZVYUCA-UHFFFAOYSA-N

HPMRUHQNZVYUCA-UHFFFAOYSA-N (PubChem CID 66696899) has the molecular formula C₂₁H₂₇N₇O and a molecular weight of 393.50 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine.

Molecular Properties

Compound Name	HPMRUHQNZVYUCA-UHFFFAOYSA-N
PubChem CID	66696899
Molecular Formula	C₂₁H₂₇N₇O
Molecular Weight	393.50 g/mol
Exact Mass	393.23
IUPAC Name	4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine
SMILES	c1ccc2c(c1)nnn2-c1ccnc(NC2CCC(CN3CCOCC3)CC2)n1
InChI	InChI=1S/C21H27N7O/c1-2-4-19-18(3-1)25-26-28(19)20-9-10-22-21(24-20)23-17-7-5-16(6-8-17)15-27-11-13-29-14-12-27/h1-4,9-10,16-17H,5-8,11-15H2,(H,22,23,24)
InChIKey	HPMRUHQNZVYUCA-UHFFFAOYSA-N
XLogP	2.51
TPSA	80.99 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.50
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of HPMRUHQNZVYUCA-UHFFFAOYSA-N?

The IUPAC name of HPMRUHQNZVYUCA-UHFFFAOYSA-N (CID 66696899) is 4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine.

What is the SMILES notation for HPMRUHQNZVYUCA-UHFFFAOYSA-N?

The canonical SMILES for HPMRUHQNZVYUCA-UHFFFAOYSA-N is c1ccc2c(c1)nnn2-c1ccnc(NC2CCC(CN3CCOCC3)CC2)n1.

What is the InChIKey of HPMRUHQNZVYUCA-UHFFFAOYSA-N?

The InChIKey is HPMRUHQNZVYUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-2-4-19-18(3-1)25-26-28(19)20-9-10-22-21(24-20)23-17-7-5-16(6-8-17)15-27-11-13-29-14-12-27/h1-4,9-10,16-17H,5-8,11-15H2,(H,22,23,24).

What are the key properties of HPMRUHQNZVYUCA-UHFFFAOYSA-N?

HPMRUHQNZVYUCA-UHFFFAOYSA-N has a molecular weight of 393.50 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for HPMRUHQNZVYUCA-UHFFFAOYSA-N is sourced from PubChem (CID 66696899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 66696899 — identifiers, structure, computed properties (public domain)

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