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

C15H25N5O — CID 56902636

IUPAC1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol
SMILESOC(CNc1ncnc2c1CCNCC2)CN1CCCC1
InChIInChI=1S/C15H25N5O/c21-12(10-20-7-1-2-8-20)9-17-15-13-3-5-16-6-4-14(13)18-11-19-15/h11-12,16,21H,1-10H2,(H,17,18,19)
InChIKeyDFRJIZNQELOUAL-UHFFFAOYSA-N
MW291.40 g/mol
LogP0.03
Rot. Bonds5

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

1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol (PubChem CID 56902636) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol
PubChem CID56902636
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol
SMILESOC(CNc1ncnc2c1CCNCC2)CN1CCCC1
InChIInChI=1S/C15H25N5O/c21-12(10-20-7-1-2-8-20)9-17-15-13-3-5-16-6-4-14(13)18-11-19-15/h11-12,16,21H,1-10H2,(H,17,18,19)
InChIKeyDFRJIZNQELOUAL-UHFFFAOYSA-N
XLogP0.03
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol?
The IUPAC name of 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol (CID 56902636) is 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol.
What is the SMILES notation for 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol?
The canonical SMILES for 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol is OC(CNc1ncnc2c1CCNCC2)CN1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol?
The InChIKey is DFRJIZNQELOUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O/c21-12(10-20-7-1-2-8-20)9-17-15-13-3-5-16-6-4-14(13)18-11-19-15/h11-12,16,21H,1-10H2,(H,17,18,19).
What are the key properties of 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol?
1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol has a molecular weight of 291.40 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-3-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)propan-2-ol is sourced from PubChem (CID 56902636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).