3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol

C14H15ClN4O — CID 117101285

IUPAC3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol
SMILESOc1cccc(Nc2nc(Cl)c3c(n2)CCNCC3)c1
InChIInChI=1S/C14H15ClN4O/c15-13-11-4-6-16-7-5-12(11)18-14(19-13)17-9-2-1-3-10(20)8-9/h1-3,8,16,20H,4-7H2,(H,17,18,19)
InChIKeyYGUOBWIFRUHAKO-UHFFFAOYSA-N
MW290.75 g/mol
LogP2.27
Rot. Bonds2

About 3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol

3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol (PubChem CID 117101285) has the molecular formula C14H15ClN4O and a molecular weight of 290.75 g/mol. Its IUPAC name is 3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol.

Molecular Properties

Compound Name3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol
PubChem CID117101285
Molecular FormulaC14H15ClN4O
Molecular Weight290.75 g/mol
Exact Mass290.09
IUPAC Name3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol
SMILESOc1cccc(Nc2nc(Cl)c3c(n2)CCNCC3)c1
InChIInChI=1S/C14H15ClN4O/c15-13-11-4-6-16-7-5-12(11)18-14(19-13)17-9-2-1-3-10(20)8-9/h1-3,8,16,20H,4-7H2,(H,17,18,19)
InChIKeyYGUOBWIFRUHAKO-UHFFFAOYSA-N
XLogP2.27
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol with MolForge

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

Launch Full Analysis

Related Compounds

4-chloro-N-(2-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine
CID 117101313
2-chloro-N-(3-chlorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102232
3-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-ylamino)phenol
CID 117101697
4-chloro-N-(2-chlorophenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 117101094
4-(3-hydroxyanilino)-5,6,7,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-2-one
CID 117101906
3-[[4-methyl-6-[3-(methylamino)anilino]-1,3,5-triazin-2-yl]amino]phenol
CID 123576120
3-(4-chloroanilino)phenol
CID 22350263
3-[[4-[3-[[4,6-bis(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]anilino]-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]methyl]phenol
CID 159987030
2-(3-bromoanilino)-3,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CID 136965856
2-[[4-chloro-6-(3-hydroxyanilino)-1,3,5-triazin-2-yl]amino]naphthalen-1-ol
CID 171400055
3-[(4-amino-1,3,5-triazin-2-yl)amino]phenol
CID 4125292
methyl 2-anilino-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-4-carboxylate
CID 114738168

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol?
The IUPAC name of 3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol (CID 117101285) is 3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol.
What is the SMILES notation for 3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol?
The canonical SMILES for 3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol is Oc1cccc(Nc2nc(Cl)c3c(n2)CCNCC3)c1.
What is the InChIKey of 3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol?
The InChIKey is YGUOBWIFRUHAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O/c15-13-11-4-6-16-7-5-12(11)18-14(19-13)17-9-2-1-3-10(20)8-9/h1-3,8,16,20H,4-7H2,(H,17,18,19).
What are the key properties of 3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol?
3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol has a molecular weight of 290.75 g/mol, XLogP of 2.27, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl)amino]phenol is sourced from PubChem (CID 117101285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).