1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol

C12H20N4O2 — CID 56902515

IUPAC1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol
SMILESCOCC(O)CNc1ncnc2c1CCNCC2
InChIInChI=1S/C12H20N4O2/c1-18-7-9(17)6-14-12-10-2-4-13-5-3-11(10)15-8-16-12/h8-9,13,17H,2-7H2,1H3,(H,14,15,16)
InChIKeyLFPLPUOMMAHCBK-UHFFFAOYSA-N
MW252.32 g/mol
LogP-0.42
Rot. Bonds5

About 1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol

1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol (PubChem CID 56902515) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol
PubChem CID56902515
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol
SMILESCOCC(O)CNc1ncnc2c1CCNCC2
InChIInChI=1S/C12H20N4O2/c1-18-7-9(17)6-14-12-10-2-4-13-5-3-11(10)15-8-16-12/h8-9,13,17H,2-7H2,1H3,(H,14,15,16)
InChIKeyLFPLPUOMMAHCBK-UHFFFAOYSA-N
XLogP-0.42
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol?
The IUPAC name of 1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol (CID 56902515) is 1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol.
What is the SMILES notation for 1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol?
The canonical SMILES for 1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol is COCC(O)CNc1ncnc2c1CCNCC2.
What is the InChIKey of 1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol?
The InChIKey is LFPLPUOMMAHCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-18-7-9(17)6-14-12-10-2-4-13-5-3-11(10)15-8-16-12/h8-9,13,17H,2-7H2,1H3,(H,14,15,16).
What are the key properties of 1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol?
1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol has a molecular weight of 252.32 g/mol, XLogP of -0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol is sourced from PubChem (CID 56902515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).