1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol

C16H20N4O — CID 56900977

IUPAC1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol
SMILESOC(CNc1ncnc2c1CCNCC2)c1ccccc1
InChIInChI=1S/C16H20N4O/c21-15(12-4-2-1-3-5-12)10-18-16-13-6-8-17-9-7-14(13)19-11-20-16/h1-5,11,15,17,21H,6-10H2,(H,18,19,20)
InChIKeyRRYQCJCMTVHWNI-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.31
Rot. Bonds4

About 1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol

1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol (PubChem CID 56900977) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol.

Molecular Properties

Compound Name1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol
PubChem CID56900977
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol
SMILESOC(CNc1ncnc2c1CCNCC2)c1ccccc1
InChIInChI=1S/C16H20N4O/c21-15(12-4-2-1-3-5-12)10-18-16-13-6-8-17-9-7-14(13)19-11-20-16/h1-5,11,15,17,21H,6-10H2,(H,18,19,20)
InChIKeyRRYQCJCMTVHWNI-UHFFFAOYSA-N
XLogP1.31
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol
CID 56902636
N-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 104591722
(1S)-1-phenyl-2-(quinazolin-4-ylamino)ethanol
CID 93317181
N-[(R)-furan-2-yl(phenyl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 95861126
2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]amino]-1-phenylethanol
CID 80778733
N-benzyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 117101711
(1R)-1-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethanol
CID 2576158
2-[(5-aminopyrimidin-4-yl)amino]-1-phenylethanol
CID 79915703
N-(2-indol-1-ylethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 70757601
N-[[2-(trifluoromethoxy)phenyl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 56886165
N-(cyclohexylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 117102200
1-phenyl-N'-(5,6,7,8-tetrahydroquinazolin-4-yl)propane-1,3-diamine
CID 80505450

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol?
The IUPAC name of 1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol (CID 56900977) is 1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol.
What is the SMILES notation for 1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol?
The canonical SMILES for 1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol is OC(CNc1ncnc2c1CCNCC2)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol?
The InChIKey is RRYQCJCMTVHWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c21-15(12-4-2-1-3-5-12)10-18-16-13-6-8-17-9-7-14(13)19-11-20-16/h1-5,11,15,17,21H,6-10H2,(H,18,19,20).
What are the key properties of 1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol?
1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol has a molecular weight of 284.36 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethanol is sourced from PubChem (CID 56900977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).