(3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C19H28N4O3 — CID 95713390

IUPAC(3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCc1cc(N2CCC3(CC2)C[C@@H](C(=O)O)N(C(C)=O)C3)nc(C)n1
InChIInChI=1S/C19H28N4O3/c1-4-5-15-10-17(21-13(2)20-15)22-8-6-19(7-9-22)11-16(18(25)26)23(12-19)14(3)24/h10,16H,4-9,11-12H2,1-3H3,(H,25,26)/t16-/m0/s1
InChIKeyYVJDBUAVHCUGCX-INIZCTEOSA-N
MW360.46 g/mol
LogP2.03
Rot. Bonds4

About (3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95713390) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95713390
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCc1cc(N2CCC3(CC2)C[C@@H](C(=O)O)N(C(C)=O)C3)nc(C)n1
InChIInChI=1S/C19H28N4O3/c1-4-5-15-10-17(21-13(2)20-15)22-8-6-19(7-9-22)11-16(18(25)26)23(12-19)14(3)24/h10,16H,4-9,11-12H2,1-3H3,(H,25,26)/t16-/m0/s1
InChIKeyYVJDBUAVHCUGCX-INIZCTEOSA-N
XLogP2.03
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

8-(6-Cyclopropyl-4-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56901714
3-Ethyl-1-[6-ethyl-2-(4-morpholinyl)-4-pyrimidinyl]-3-piperidinecarboxylic acid
CID 72842446
2-[(2-Amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56881449
2-Acetyl-8-(4-carboxy-6-methyl-2-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56909226
8-(6-Methyl-2-propyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56915661
8-[6-Isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56892118
(3S)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95716613
(3S)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95867938
2-[3-[2-(Azetidin-1-yl)-6-(1,1-difluoroethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 145344257
(3R)-8-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95867937
8-(2-Amino-6-methyl-4-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56902560
2-(Cyclopropylcarbonyl)-8-(6-cyclopropyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56909976

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95713390) is (3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCc1cc(N2CCC3(CC2)C[C@@H](C(=O)O)N(C(C)=O)C3)nc(C)n1.
What is the InChIKey of (3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is YVJDBUAVHCUGCX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-4-5-15-10-17(21-13(2)20-15)22-8-6-19(7-9-22)11-16(18(25)26)23(12-19)14(3)24/h10,16H,4-9,11-12H2,1-3H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 360.46 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-8-(2-methyl-6-propylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95713390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).