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

C19H30N4O3 — CID 56876789

IUPAC1-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c(=O)[nH]c1=O
InChIInChI=1S/C19H30N4O3/c1-13(2)16-11-22(8-4-7-21(16)10-15-5-6-15)17(24)12-23-9-14(3)18(25)20-19(23)26/h9,13,15-16H,4-8,10-12H2,1-3H3,(H,20,25,26)
InChIKeyQJGRVVRSLRXKMB-UHFFFAOYSA-N
MW362.47 g/mol
LogP0.81
Rot. Bonds5

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

1-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 56876789) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 1-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
PubChem CID56876789
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name1-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c(=O)[nH]c1=O
InChIInChI=1S/C19H30N4O3/c1-13(2)16-11-22(8-4-7-21(16)10-15-5-6-15)17(24)12-23-9-14(3)18(25)20-19(23)26/h9,13,15-16H,4-8,10-12H2,1-3H3,(H,20,25,26)
InChIKeyQJGRVVRSLRXKMB-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione (CID 56876789) is 1-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CC(=O)N2CCCN(CC3CC3)C(C(C)C)C2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QJGRVVRSLRXKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-13(2)16-11-22(8-4-7-21(16)10-15-5-6-15)17(24)12-23-9-14(3)18(25)20-19(23)26/h9,13,15-16H,4-8,10-12H2,1-3H3,(H,20,25,26).
What are the key properties of 1-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
1-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 362.47 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 56876789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).