3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol

C20H29N5O4 — CID 11856271

IUPAC3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol
SMILESO=[N+]([O-])c1cnc(NC2CCC(O)CC2)nc1NC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C20H29N5O4/c26-15-3-1-14(2-4-15)22-18-21-10-16(25(28)29)17(23-18)24-19-6-12-5-13(7-19)9-20(27,8-12)11-19/h10,12-15,26-27H,1-9,11H2,(H2,21,22,23,24)
InChIKeyWGHUJKZNOQWPTN-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.60
Rot. Bonds5

About 3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol

3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol (PubChem CID 11856271) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol
PubChem CID11856271
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol
SMILESO=[N+]([O-])c1cnc(NC2CCC(O)CC2)nc1NC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C20H29N5O4/c26-15-3-1-14(2-4-15)22-18-21-10-16(25(28)29)17(23-18)24-19-6-12-5-13(7-19)9-20(27,8-12)11-19/h10,12-15,26-27H,1-9,11H2,(H2,21,22,23,24)
InChIKeyWGHUJKZNOQWPTN-UHFFFAOYSA-N
XLogP2.60
TPSA133.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol?
The IUPAC name of 3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol (CID 11856271) is 3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol.
What is the SMILES notation for 3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol?
The canonical SMILES for 3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol is O=[N+]([O-])c1cnc(NC2CCC(O)CC2)nc1NC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol?
The InChIKey is WGHUJKZNOQWPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4/c26-15-3-1-14(2-4-15)22-18-21-10-16(25(28)29)17(23-18)24-19-6-12-5-13(7-19)9-20(27,8-12)11-19/h10,12-15,26-27H,1-9,11H2,(H2,21,22,23,24).
What are the key properties of 3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol?
3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol has a molecular weight of 403.48 g/mol, XLogP of 2.60, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-hydroxycyclohexyl)amino]-5-nitropyrimidin-4-yl]amino]adamantan-1-ol is sourced from PubChem (CID 11856271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).