[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone

C18H29N5O2 — CID 97192875

IUPAC[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
SMILESCc1nc(N(C)C)ncc1C(=O)N1CCN(CC2CC2)[C@@H](CCO)C1
InChIInChI=1S/C18H29N5O2/c1-13-16(10-19-18(20-13)21(2)3)17(25)23-8-7-22(11-14-4-5-14)15(12-23)6-9-24/h10,14-15,24H,4-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyLJZFCOFCUHSCHH-HNNXBMFYSA-N
MW347.46 g/mol
LogP0.77
Rot. Bonds6

About [(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone

[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone (PubChem CID 97192875) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
PubChem CID97192875
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
SMILESCc1nc(N(C)C)ncc1C(=O)N1CCN(CC2CC2)[C@@H](CCO)C1
InChIInChI=1S/C18H29N5O2/c1-13-16(10-19-18(20-13)21(2)3)17(25)23-8-7-22(11-14-4-5-14)15(12-23)6-9-24/h10,14-15,24H,4-9,11-12H2,1-3H3/t15-/m0/s1
InChIKeyLJZFCOFCUHSCHH-HNNXBMFYSA-N
XLogP0.77
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone with MolForge

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Related Compounds

ethyl 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 72879162
azepan-1-yl-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 20959486
6-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-1H-pyrazin-2-one
CID 126453041
(3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72907773
[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 133122270
(3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 74238233
1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 91783232
2-[2-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid
CID 50977591
2-[2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]anilino]acetic acid
CID 95140673
1-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]-2-phenylethanone
CID 70720193
(2R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]azetidine-2-carboxylic acid
CID 97271863
[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 91768627

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone?
The IUPAC name of [(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone (CID 97192875) is [(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone.
What is the SMILES notation for [(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone?
The canonical SMILES for [(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone is Cc1nc(N(C)C)ncc1C(=O)N1CCN(CC2CC2)[C@@H](CCO)C1.
What is the InChIKey of [(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone?
The InChIKey is LJZFCOFCUHSCHH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-13-16(10-19-18(20-13)21(2)3)17(25)23-8-7-22(11-14-4-5-14)15(12-23)6-9-24/h10,14-15,24H,4-9,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone?
[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone has a molecular weight of 347.46 g/mol, XLogP of 0.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone is sourced from PubChem (CID 97192875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).