5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione

C15H24N4O3 — CID 95930717

IUPAC5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)[C@@H]1CC[C@@H](C)CCN1C(=O)c1[nH]c(=O)[nH]c(=O)c1N
InChIInChI=1S/C15H24N4O3/c1-8(2)10-5-4-9(3)6-7-19(10)14(21)12-11(16)13(20)18-15(22)17-12/h8-10H,4-7,16H2,1-3H3,(H2,17,18,20,22)/t9-,10+/m1/s1
InChIKeyPUOINAYRWKQLOK-ZJUUUORDSA-N
MW308.38 g/mol
LogP0.93
Rot. Bonds2

About 5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione

5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione (PubChem CID 95930717) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione
PubChem CID95930717
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione
SMILESCC(C)[C@@H]1CC[C@@H](C)CCN1C(=O)c1[nH]c(=O)[nH]c(=O)c1N
InChIInChI=1S/C15H24N4O3/c1-8(2)10-5-4-9(3)6-7-19(10)14(21)12-11(16)13(20)18-15(22)17-12/h8-10H,4-7,16H2,1-3H3,(H2,17,18,20,22)/t9-,10+/m1/s1
InChIKeyPUOINAYRWKQLOK-ZJUUUORDSA-N
XLogP0.93
TPSA112.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione (CID 95930717) is 5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione is CC(C)[C@@H]1CC[C@@H](C)CCN1C(=O)c1[nH]c(=O)[nH]c(=O)c1N.
What is the InChIKey of 5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
The InChIKey is PUOINAYRWKQLOK-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-8(2)10-5-4-9(3)6-7-19(10)14(21)12-11(16)13(20)18-15(22)17-12/h8-10H,4-7,16H2,1-3H3,(H2,17,18,20,22)/t9-,10+/m1/s1.
What are the key properties of 5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione?
5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione has a molecular weight of 308.38 g/mol, XLogP of 0.93, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[(2S,5R)-5-methyl-2-propan-2-ylazepane-1-carbonyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 95930717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).