5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione

C18H28N4O3 — CID 56864121

IUPAC5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1CN1CCC(=O)N(CC2CC2)C(C(C)C)C1
InChIInChI=1S/C18H28N4O3/c1-11(2)15-10-21(7-6-16(23)22(15)8-13-4-5-13)9-14-12(3)19-18(25)20-17(14)24/h11,13,15H,4-10H2,1-3H3,(H2,19,20,24,25)
InChIKeyRLMZFVOUWLZMDW-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.84
Rot. Bonds5

About 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione

5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 56864121) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID56864121
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1CN1CCC(=O)N(CC2CC2)C(C(C)C)C1
InChIInChI=1S/C18H28N4O3/c1-11(2)15-10-21(7-6-16(23)22(15)8-13-4-5-13)9-14-12(3)19-18(25)20-17(14)24/h11,13,15H,4-10H2,1-3H3,(H2,19,20,24,25)
InChIKeyRLMZFVOUWLZMDW-UHFFFAOYSA-N
XLogP0.84
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 56864121) is 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1CN1CCC(=O)N(CC2CC2)C(C(C)C)C1.
What is the InChIKey of 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is RLMZFVOUWLZMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-11(2)15-10-21(7-6-16(23)22(15)8-13-4-5-13)9-14-12(3)19-18(25)20-17(14)24/h11,13,15H,4-10H2,1-3H3,(H2,19,20,24,25).
What are the key properties of 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione?
5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 348.45 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(cyclopropylmethyl)-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 56864121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).