N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

C22H29N5O2 — CID 99812603

IUPACN-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCc1ccc([C@H]2OCCC[C@H]2CNC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H29N5O2/c1-17-5-7-18(8-6-17)20-19(4-2-15-29-20)16-25-22(28)27-13-11-26(12-14-27)21-23-9-3-10-24-21/h3,5-10,19-20H,2,4,11-16H2,1H3,(H,25,28)/t19-,20+/m0/s1
InChIKeyMEBINYKNDHTMPK-VQTJNVASSA-N
MW395.51 g/mol
LogP2.78
Rot. Bonds4

About N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide

N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (PubChem CID 99812603) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
PubChem CID99812603
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC NameN-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
SMILESCc1ccc([C@H]2OCCC[C@H]2CNC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C22H29N5O2/c1-17-5-7-18(8-6-17)20-19(4-2-15-29-20)16-25-22(28)27-13-11-26(12-14-27)21-23-9-3-10-24-21/h3,5-10,19-20H,2,4,11-16H2,1H3,(H,25,28)/t19-,20+/m0/s1
InChIKeyMEBINYKNDHTMPK-VQTJNVASSA-N
XLogP2.78
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide with MolForge

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Related Compounds

N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207075
N-(oxan-4-ylmethyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108912953
N-[3-(4-methylphenyl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108874684
4-(3-methyl-1,2-oxazole-5-carbonyl)-N-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboxamide
CID 86869244
N-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 95860515
2-methyl-3-[[2-(4-methylphenyl)oxan-3-yl]methylamino]-3-oxopropanoic acid
CID 122065691
N-[[(3S)-oxolan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 94124309
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111620565
N-[(2,4-dimethylphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 60551137
N'-(4-methylbenzoyl)-4-pyrimidin-2-ylpiperazine-1-carbohydrazide
CID 17429033
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111619624
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119329797

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The IUPAC name of N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide (CID 99812603) is N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The canonical SMILES for N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is Cc1ccc([C@H]2OCCC[C@H]2CNC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
The InChIKey is MEBINYKNDHTMPK-VQTJNVASSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-17-5-7-18(8-6-17)20-19(4-2-15-29-20)16-25-22(28)27-13-11-26(12-14-27)21-23-9-3-10-24-21/h3,5-10,19-20H,2,4,11-16H2,1H3,(H,25,28)/t19-,20+/m0/s1.
What are the key properties of N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide?
N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3S)-2-(4-methylphenyl)oxan-3-yl]methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 99812603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).