6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one

C19H30N4O2 — CID 77085987

IUPAC6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one
SMILESCC(C)(C)c1cc(C(=O)N2CCCN(C3CCCC3)CC2)nc(=O)[nH]1
InChIInChI=1S/C19H30N4O2/c1-19(2,3)16-13-15(20-18(25)21-16)17(24)23-10-6-9-22(11-12-23)14-7-4-5-8-14/h13-14H,4-12H2,1-3H3,(H,20,21,25)
InChIKeyMICVRGAKVGNNNH-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.16
Rot. Bonds2

About 6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one

6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one (PubChem CID 77085987) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one
PubChem CID77085987
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one
SMILESCC(C)(C)c1cc(C(=O)N2CCCN(C3CCCC3)CC2)nc(=O)[nH]1
InChIInChI=1S/C19H30N4O2/c1-19(2,3)16-13-15(20-18(25)21-16)17(24)23-10-6-9-22(11-12-23)14-7-4-5-8-14/h13-14H,4-12H2,1-3H3,(H,20,21,25)
InChIKeyMICVRGAKVGNNNH-UHFFFAOYSA-N
XLogP2.16
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one?
The IUPAC name of 6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one (CID 77085987) is 6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one.
What is the SMILES notation for 6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one?
The canonical SMILES for 6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one is CC(C)(C)c1cc(C(=O)N2CCCN(C3CCCC3)CC2)nc(=O)[nH]1.
What is the InChIKey of 6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one?
The InChIKey is MICVRGAKVGNNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-19(2,3)16-13-15(20-18(25)21-16)17(24)23-10-6-9-22(11-12-23)14-7-4-5-8-14/h13-14H,4-12H2,1-3H3,(H,20,21,25).
What are the key properties of 6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one?
6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one has a molecular weight of 346.48 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-2-one is sourced from PubChem (CID 77085987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).