1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

C19H28N4O4 — CID 56880405

IUPAC1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESCC(C)C1CN(C(=O)CCn2ccc(=O)[nH]c2=O)CCC(=O)N1CC1CC1
InChIInChI=1S/C19H28N4O4/c1-13(2)15-12-22(10-7-18(26)23(15)11-14-3-4-14)17(25)6-9-21-8-5-16(24)20-19(21)27/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,20,24,27)
InChIKeyAZMUTTKBOKLXPW-UHFFFAOYSA-N
MW376.46 g/mol
LogP0.42
Rot. Bonds6

About 1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione

1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (PubChem CID 56880405) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
PubChem CID56880405
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
SMILESCC(C)C1CN(C(=O)CCn2ccc(=O)[nH]c2=O)CCC(=O)N1CC1CC1
InChIInChI=1S/C19H28N4O4/c1-13(2)15-12-22(10-7-18(26)23(15)11-14-3-4-14)17(25)6-9-21-8-5-16(24)20-19(21)27/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,20,24,27)
InChIKeyAZMUTTKBOKLXPW-UHFFFAOYSA-N
XLogP0.42
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione (CID 56880405) is 1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is CC(C)C1CN(C(=O)CCn2ccc(=O)[nH]c2=O)CCC(=O)N1CC1CC1.
What is the InChIKey of 1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
The InChIKey is AZMUTTKBOKLXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-13(2)15-12-22(10-7-18(26)23(15)11-14-3-4-14)17(25)6-9-21-8-5-16(24)20-19(21)27/h5,8,13-15H,3-4,6-7,9-12H2,1-2H3,(H,20,24,27).
What are the key properties of 1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione?
1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione has a molecular weight of 376.46 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 56880405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).