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

C18H30N4O2 — CID 56863618

IUPAC5-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1CN1CCCN(CC2CC2)C(C(C)C)C1
InChIInChI=1S/C18H30N4O2/c1-12(2)16-11-21(7-4-8-22(16)9-14-5-6-14)10-15-13(3)19-18(24)20-17(15)23/h12,14,16H,4-11H2,1-3H3,(H2,19,20,23,24)
InChIKeyBTMULYRJMHRHNZ-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.31
Rot. Bonds5

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

5-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 56863618) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 5-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID56863618
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name5-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1CN1CCCN(CC2CC2)C(C(C)C)C1
InChIInChI=1S/C18H30N4O2/c1-12(2)16-11-21(7-4-8-22(16)9-14-5-6-14)10-15-13(3)19-18(24)20-17(15)23/h12,14,16H,4-11H2,1-3H3,(H2,19,20,23,24)
InChIKeyBTMULYRJMHRHNZ-UHFFFAOYSA-N
XLogP1.31
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione (CID 56863618) is 5-[[4-(cyclopropylmethyl)-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)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[4-(cyclopropylmethyl)-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)c1CN1CCCN(CC2CC2)C(C(C)C)C1.
What is the InChIKey of 5-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is BTMULYRJMHRHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-12(2)16-11-21(7-4-8-22(16)9-14-5-6-14)10-15-13(3)19-18(24)20-17(15)23/h12,14,16H,4-11H2,1-3H3,(H2,19,20,23,24).
What are the key properties of 5-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione?
5-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 334.46 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methyl]-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 56863618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).