1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride

C18H29Cl2N5O — CID 154888861

IUPAC1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CC(CNc2ncnc3c2CCNCC3)CN1C1CCCC1
InChIInChI=1S/C18H27N5O.2ClH/c24-17-9-13(11-23(17)14-3-1-2-4-14)10-20-18-15-5-7-19-8-6-16(15)21-12-22-18;;/h12-14,19H,1-11H2,(H,20,21,22);2*1H
InChIKeyCUKPFYBZEWODSK-UHFFFAOYSA-N
MW402.37 g/mol
LogP2.21
Rot. Bonds4

About 1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride

1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride (PubChem CID 154888861) has the molecular formula C18H29Cl2N5O and a molecular weight of 402.37 g/mol. Its IUPAC name is 1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride.

Molecular Properties

Compound Name1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride
PubChem CID154888861
Molecular FormulaC18H29Cl2N5O
Molecular Weight402.37 g/mol
Exact Mass401.17
IUPAC Name1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride
SMILESCl.Cl.O=C1CC(CNc2ncnc3c2CCNCC3)CN1C1CCCC1
InChIInChI=1S/C18H27N5O.2ClH/c24-17-9-13(11-23(17)14-3-1-2-4-14)10-20-18-15-5-7-19-8-6-16(15)21-12-22-18;;/h12-14,19H,1-11H2,(H,20,21,22);2*1H
InChIKeyCUKPFYBZEWODSK-UHFFFAOYSA-N
XLogP2.21
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride?
The IUPAC name of 1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride (CID 154888861) is 1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride.
What is the SMILES notation for 1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride?
The canonical SMILES for 1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride is Cl.Cl.O=C1CC(CNc2ncnc3c2CCNCC3)CN1C1CCCC1.
What is the InChIKey of 1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride?
The InChIKey is CUKPFYBZEWODSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O.2ClH/c24-17-9-13(11-23(17)14-3-1-2-4-14)10-20-18-15-5-7-19-8-6-16(15)21-12-22-18;;/h12-14,19H,1-11H2,(H,20,21,22);2*1H.
What are the key properties of 1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride?
1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride has a molecular weight of 402.37 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-[(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)methyl]pyrrolidin-2-one;dihydrochloride is sourced from PubChem (CID 154888861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).