[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone

C16H24N4O3 — CID 56900372

IUPAC[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone
SMILESO=C(C1CCCCO1)N1CCc2ncnc(NCCO)c2CC1
InChIInChI=1S/C16H24N4O3/c21-9-6-17-15-12-4-7-20(8-5-13(12)18-11-19-15)16(22)14-3-1-2-10-23-14/h11,14,21H,1-10H2,(H,17,18,19)
InChIKeyWAPFULMIXNWMGY-UHFFFAOYSA-N
MW320.39 g/mol
LogP0.38
Rot. Bonds4

About [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone

[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone (PubChem CID 56900372) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone
PubChem CID56900372
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone
SMILESO=C(C1CCCCO1)N1CCc2ncnc(NCCO)c2CC1
InChIInChI=1S/C16H24N4O3/c21-9-6-17-15-12-4-7-20(8-5-13(12)18-11-19-15)16(22)14-3-1-2-10-23-14/h11,14,21H,1-10H2,(H,17,18,19)
InChIKeyWAPFULMIXNWMGY-UHFFFAOYSA-N
XLogP0.38
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-{4-[(2-methoxyethyl)amino]-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl}-2-oxoethyl)pyrrolidin-2-one
CID 56888253
4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56898681
1-[4-[Ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone
CID 97381471
2-Ethoxy-1-[2-methyl-4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 97404675
1-[2,4-Bis(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone
CID 97515689
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[(2R)-oxolan-2-yl]methanone
CID 97516456
[4-(Cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone
CID 97516461
[(2R)-oxolan-2-yl]-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 97516505
Morpholin-4-yl-[4-(propan-2-ylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 97516507
[4-(Cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-morpholin-4-ylmethanone
CID 97516749
[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-[(2R)-oxolan-2-yl]methanone
CID 97516772
[4-(Cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone
CID 118743298

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone?
The IUPAC name of [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone (CID 56900372) is [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone.
What is the SMILES notation for [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone?
The canonical SMILES for [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone is O=C(C1CCCCO1)N1CCc2ncnc(NCCO)c2CC1.
What is the InChIKey of [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone?
The InChIKey is WAPFULMIXNWMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c21-9-6-17-15-12-4-7-20(8-5-13(12)18-11-19-15)16(22)14-3-1-2-10-23-14/h11,14,21H,1-10H2,(H,17,18,19).
What are the key properties of [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone?
[4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone has a molecular weight of 320.39 g/mol, XLogP of 0.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxyethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxan-2-yl)methanone is sourced from PubChem (CID 56900372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).