N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide

C14H21N5O2 — CID 97390429

IUPACN-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1cc(=O)n2c(n1)CNCCC2)N1CCCC1
InChIInChI=1S/C14H21N5O2/c20-13-8-11(9-16-14(21)18-5-1-2-6-18)17-12-10-15-4-3-7-19(12)13/h8,15H,1-7,9-10H2,(H,16,21)
InChIKeyIUGFPZQWJKQTRF-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.04
Rot. Bonds2

About N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide

N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 97390429) has the molecular formula C14H21N5O2 and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID97390429
Molecular FormulaC14H21N5O2
Molecular Weight291.35 g/mol
Exact Mass291.17
IUPAC NameN-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide
SMILESO=C(NCc1cc(=O)n2c(n1)CNCCC2)N1CCCC1
InChIInChI=1S/C14H21N5O2/c20-13-8-11(9-16-14(21)18-5-1-2-6-18)17-12-10-15-4-3-7-19(12)13/h8,15H,1-7,9-10H2,(H,16,21)
InChIKeyIUGFPZQWJKQTRF-UHFFFAOYSA-N
XLogP0.04
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide (CID 97390429) is N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide is O=C(NCc1cc(=O)n2c(n1)CNCCC2)N1CCCC1.
What is the InChIKey of N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is IUGFPZQWJKQTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c20-13-8-11(9-16-14(21)18-5-1-2-6-18)17-12-10-15-4-3-7-19(12)13/h8,15H,1-7,9-10H2,(H,16,21).
What are the key properties of N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide?
N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 97390429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).