3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide

C17H28N6O — CID 50976523

IUPAC3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide
SMILESCc1nc2c(c(N3CCN(CCC(N)=O)CC3)n1)CCN(C)CC2
InChIInChI=1S/C17H28N6O/c1-13-19-15-4-7-21(2)6-3-14(15)17(20-13)23-11-9-22(10-12-23)8-5-16(18)24/h3-12H2,1-2H3,(H2,18,24)
InChIKeyUZCAZWUEACTALQ-UHFFFAOYSA-N
MW332.45 g/mol
LogP-0.19
Rot. Bonds4

About 3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide

3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide (PubChem CID 50976523) has the molecular formula C17H28N6O and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide.

Molecular Properties

Compound Name3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide
PubChem CID50976523
Molecular FormulaC17H28N6O
Molecular Weight332.45 g/mol
Exact Mass332.23
IUPAC Name3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide
SMILESCc1nc2c(c(N3CCN(CCC(N)=O)CC3)n1)CCN(C)CC2
InChIInChI=1S/C17H28N6O/c1-13-19-15-4-7-21(2)6-3-14(15)17(20-13)23-11-9-22(10-12-23)8-5-16(18)24/h3-12H2,1-2H3,(H2,18,24)
InChIKeyUZCAZWUEACTALQ-UHFFFAOYSA-N
XLogP-0.19
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide?
The IUPAC name of 3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide (CID 50976523) is 3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide.
What is the SMILES notation for 3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide?
The canonical SMILES for 3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide is Cc1nc2c(c(N3CCN(CCC(N)=O)CC3)n1)CCN(C)CC2.
What is the InChIKey of 3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide?
The InChIKey is UZCAZWUEACTALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6O/c1-13-19-15-4-7-21(2)6-3-14(15)17(20-13)23-11-9-22(10-12-23)8-5-16(18)24/h3-12H2,1-2H3,(H2,18,24).
What are the key properties of 3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide?
3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide has a molecular weight of 332.45 g/mol, XLogP of -0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,7-dimethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]propanamide is sourced from PubChem (CID 50976523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).