2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

C15H20N6O2 — CID 70755141

IUPAC2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESO=C(CO)N1CCc2ncnc(NCCn3cccn3)c2CC1
InChIInChI=1S/C15H20N6O2/c22-10-14(23)20-7-2-12-13(3-8-20)17-11-18-15(12)16-5-9-21-6-1-4-19-21/h1,4,6,11,22H,2-3,5,7-10H2,(H,16,17,18)
InChIKeyIAVYDZMWMOSRFT-UHFFFAOYSA-N
MW316.36 g/mol
LogP-0.30
Rot. Bonds5

About 2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (PubChem CID 70755141) has the molecular formula C15H20N6O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
PubChem CID70755141
Molecular FormulaC15H20N6O2
Molecular Weight316.36 g/mol
Exact Mass316.16
IUPAC Name2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESO=C(CO)N1CCc2ncnc(NCCn3cccn3)c2CC1
InChIInChI=1S/C15H20N6O2/c22-10-14(23)20-7-2-12-13(3-8-20)17-11-18-15(12)16-5-9-21-6-1-4-19-21/h1,4,6,11,22H,2-3,5,7-10H2,(H,16,17,18)
InChIKeyIAVYDZMWMOSRFT-UHFFFAOYSA-N
XLogP-0.30
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-ylamino)propan-1-one
CID 115685896
N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 113375092
[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1-phenylcyclopropyl)methanone
CID 56899787
6-N-ethyl-5-propyl-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine
CID 80809334
2-methyl-N-(2-pyrazol-1-ylethyl)-7-(1,3-thiazol-2-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 56893817
[4-(2-piperidin-1-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
CID 56868340
6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine
CID 80809506
N-(2-pyrazol-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133270388
N-[2-(2-ethylimidazol-1-yl)ethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 146137881
3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propanoic acid
CID 62833489
cyclopropyl-[4-(2-morpholin-4-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 56876629
1-[4-[(1-methylpiperidin-2-yl)methylamino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 70764881

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (CID 70755141) is 2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is O=C(CO)N1CCc2ncnc(NCCn3cccn3)c2CC1.
What is the InChIKey of 2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The InChIKey is IAVYDZMWMOSRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c22-10-14(23)20-7-2-12-13(3-8-20)17-11-18-15(12)16-5-9-21-6-1-4-19-21/h1,4,6,11,22H,2-3,5,7-10H2,(H,16,17,18).
What are the key properties of 2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone has a molecular weight of 316.36 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-(2-pyrazol-1-ylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is sourced from PubChem (CID 70755141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).