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

C15H24N4O3 — CID 95873515

IUPAC1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCCOC[C@@H](O)CNc1ncnc2c1CCN(C(C)=O)CC2
InChIInChI=1S/C15H24N4O3/c1-3-22-9-12(21)8-16-15-13-4-6-19(11(2)20)7-5-14(13)17-10-18-15/h10,12,21H,3-9H2,1-2H3,(H,16,17,18)/t12-/m0/s1
InChIKeySVADHIGGSBQOJR-LBPRGKRZSA-N
MW308.38 g/mol
LogP0.23
Rot. Bonds6

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

1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (PubChem CID 95873515) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
PubChem CID95873515
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
SMILESCCOC[C@@H](O)CNc1ncnc2c1CCN(C(C)=O)CC2
InChIInChI=1S/C15H24N4O3/c1-3-22-9-12(21)8-16-15-13-4-6-19(11(2)20)7-5-14(13)17-10-18-15/h10,12,21H,3-9H2,1-2H3,(H,16,17,18)/t12-/m0/s1
InChIKeySVADHIGGSBQOJR-LBPRGKRZSA-N
XLogP0.23
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The IUPAC name of 1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone (CID 95873515) is 1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone.
What is the SMILES notation for 1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The canonical SMILES for 1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is CCOC[C@@H](O)CNc1ncnc2c1CCN(C(C)=O)CC2.
What is the InChIKey of 1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
The InChIKey is SVADHIGGSBQOJR-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-3-22-9-12(21)8-16-15-13-4-6-19(11(2)20)7-5-14(13)17-10-18-15/h10,12,21H,3-9H2,1-2H3,(H,16,17,18)/t12-/m0/s1.
What are the key properties of 1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone?
1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone has a molecular weight of 308.38 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S)-3-ethoxy-2-hydroxypropyl]amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone is sourced from PubChem (CID 95873515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).