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

C20H32N4O4 — CID 158618811

IUPAC1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione;methane
SMILESC.CC(C)C1CN(C(=O)CCn2ccc(=O)[nH]c2=O)CCC(=O)N1CC1CC1
InChIInChI=1S/C19H28N4O4.CH4/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);1H4
InChIKeyHXSRPAZSAYSOPZ-UHFFFAOYSA-N
MW392.50 g/mol
LogP1.06
Rot. Bonds6

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

1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione;methane (PubChem CID 158618811) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 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;methane.

Molecular Properties

Compound Name1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione;methane
PubChem CID158618811
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione;methane
SMILESC.CC(C)C1CN(C(=O)CCn2ccc(=O)[nH]c2=O)CCC(=O)N1CC1CC1
InChIInChI=1S/C19H28N4O4.CH4/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);1H4
InChIKeyHXSRPAZSAYSOPZ-UHFFFAOYSA-N
XLogP1.06
TPSA95.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.06
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;methane?
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;methane (CID 158618811) is 1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione;methane.
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;methane?
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;methane is C.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;methane?
The InChIKey is HXSRPAZSAYSOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4.CH4/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);1H4.
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;methane?
1-[3-[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-3-oxopropyl]pyrimidine-2,4-dione;methane has a molecular weight of 392.50 g/mol, XLogP of 1.06, 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;methane is sourced from PubChem (CID 158618811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).