5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

C19H30N4O3 — CID 56862994

IUPAC5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCC(C)C1CN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)CCCN1CC1CC1
InChIInChI=1S/C19H30N4O3/c1-13(2)16-12-23(8-4-7-22(16)11-14-5-6-14)17(24)9-15-10-20-19(26)21(3)18(15)25/h10,13-14,16H,4-9,11-12H2,1-3H3,(H,20,26)
InChIKeyMNWFRVHWWNAYLD-UHFFFAOYSA-N
MW362.47 g/mol
LogP0.58
Rot. Bonds5

About 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione

5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (PubChem CID 56862994) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
PubChem CID56862994
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione
SMILESCC(C)C1CN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)CCCN1CC1CC1
InChIInChI=1S/C19H30N4O3/c1-13(2)16-12-23(8-4-7-22(16)11-14-5-6-14)17(24)9-15-10-20-19(26)21(3)18(15)25/h10,13-14,16H,4-9,11-12H2,1-3H3,(H,20,26)
InChIKeyMNWFRVHWWNAYLD-UHFFFAOYSA-N
XLogP0.58
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione (CID 56862994) is 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is CC(C)C1CN(C(=O)Cc2c[nH]c(=O)n(C)c2=O)CCCN1CC1CC1.
What is the InChIKey of 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is MNWFRVHWWNAYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-13(2)16-12-23(8-4-7-22(16)11-14-5-6-14)17(24)9-15-10-20-19(26)21(3)18(15)25/h10,13-14,16H,4-9,11-12H2,1-3H3,(H,20,26).
What are the key properties of 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione?
5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 362.47 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-3-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 56862994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).