N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C21H29N5O2S — CID 137309458

IUPACN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc(N3CCN(C)CC3)c(C)c2)c(=O)[nH]1
InChIInChI=1S/C21H29N5O2S/c1-14-13-16(5-7-18(14)26-11-9-25(3)10-12-26)23-19(27)8-6-17-15(2)22-21(29-4)24-20(17)28/h5,7,13H,6,8-12H2,1-4H3,(H,23,27)(H,22,24,28)
InChIKeyVUJLLLMTQRPEOL-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.43
Rot. Bonds6

About N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 137309458) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID137309458
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc(N3CCN(C)CC3)c(C)c2)c(=O)[nH]1
InChIInChI=1S/C21H29N5O2S/c1-14-13-16(5-7-18(14)26-11-9-25(3)10-12-26)23-19(27)8-6-17-15(2)22-21(29-4)24-20(17)28/h5,7,13H,6,8-12H2,1-4H3,(H,23,27)(H,22,24,28)
InChIKeyVUJLLLMTQRPEOL-UHFFFAOYSA-N
XLogP2.43
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 137309458) is N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)Nc2ccc(N3CCN(C)CC3)c(C)c2)c(=O)[nH]1.
What is the InChIKey of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is VUJLLLMTQRPEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-14-13-16(5-7-18(14)26-11-9-25(3)10-12-26)23-19(27)8-6-17-15(2)22-21(29-4)24-20(17)28/h5,7,13H,6,8-12H2,1-4H3,(H,23,27)(H,22,24,28).
What are the key properties of N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 415.56 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 137309458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).