N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C21H29N5 — CID 56896684

IUPACN-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1ccc(CN2CCC(CCNc3ncnc4c3CCNCC4)C2)cc1
InChIInChI=1S/C21H29N5/c1-2-4-17(5-3-1)14-26-13-9-18(15-26)6-12-23-21-19-7-10-22-11-8-20(19)24-16-25-21/h1-5,16,18,22H,6-15H2,(H,23,24,25)
InChIKeyRXXYUSYZEVUECO-UHFFFAOYSA-N
MW351.50 g/mol
LogP2.49
Rot. Bonds6

About N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56896684) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56896684
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC NameN-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESc1ccc(CN2CCC(CCNc3ncnc4c3CCNCC4)C2)cc1
InChIInChI=1S/C21H29N5/c1-2-4-17(5-3-1)14-26-13-9-18(15-26)6-12-23-21-19-7-10-22-11-8-20(19)24-16-25-21/h1-5,16,18,22H,6-15H2,(H,23,24,25)
InChIKeyRXXYUSYZEVUECO-UHFFFAOYSA-N
XLogP2.49
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56896684) is N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is c1ccc(CN2CCC(CCNc3ncnc4c3CCNCC4)C2)cc1.
What is the InChIKey of N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is RXXYUSYZEVUECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-2-4-17(5-3-1)14-26-13-9-18(15-26)6-12-23-21-19-7-10-22-11-8-20(19)24-16-25-21/h1-5,16,18,22H,6-15H2,(H,23,24,25).
What are the key properties of N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 351.50 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56896684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).