1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

C15H24N4O3 — CID 95144045

IUPAC1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCOC[C@@H](O)CNc1nc(C)nc2c1CCN(C(C)=O)CC2
InChIInChI=1S/C15H24N4O3/c1-10-17-14-5-7-19(11(2)20)6-4-13(14)15(18-10)16-8-12(21)9-22-3/h12,21H,4-9H2,1-3H3,(H,16,17,18)/t12-/m0/s1
InChIKeyIUWXWIYMCRSXAN-LBPRGKRZSA-N
MW308.38 g/mol
LogP0.15
Rot. Bonds5

About 1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (PubChem CID 95144045) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
PubChem CID95144045
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCOC[C@@H](O)CNc1nc(C)nc2c1CCN(C(C)=O)CC2
InChIInChI=1S/C15H24N4O3/c1-10-17-14-5-7-19(11(2)20)6-4-13(14)15(18-10)16-8-12(21)9-22-3/h12,21H,4-9H2,1-3H3,(H,16,17,18)/t12-/m0/s1
InChIKeyIUWXWIYMCRSXAN-LBPRGKRZSA-N
XLogP0.15
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The IUPAC name of 1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (CID 95144045) is 1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.
What is the SMILES notation for 1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The canonical SMILES for 1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is COC[C@@H](O)CNc1nc(C)nc2c1CCN(C(C)=O)CC2.
What is the InChIKey of 1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The InChIKey is IUWXWIYMCRSXAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-10-17-14-5-7-19(11(2)20)6-4-13(14)15(18-10)16-8-12(21)9-22-3/h12,21H,4-9H2,1-3H3,(H,16,17,18)/t12-/m0/s1.
What are the key properties of 1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone has a molecular weight of 308.38 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-2-hydroxy-3-methoxypropyl]amino]-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is sourced from PubChem (CID 95144045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).