N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide

C21H29N5O2S — CID 53136798

IUPACN-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
SMILESCCC(C)NC(=O)CSc1cc(N2CCN(c3ccc(OC)cc3)CC2)ncn1
InChIInChI=1S/C21H29N5O2S/c1-4-16(2)24-20(27)14-29-21-13-19(22-15-23-21)26-11-9-25(10-12-26)17-5-7-18(28-3)8-6-17/h5-8,13,15-16H,4,9-12,14H2,1-3H3,(H,24,27)
InChIKeyOAIBMEZCQOQLCY-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.82
Rot. Bonds8

About N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide

N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 53136798) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
PubChem CID53136798
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
SMILESCCC(C)NC(=O)CSc1cc(N2CCN(c3ccc(OC)cc3)CC2)ncn1
InChIInChI=1S/C21H29N5O2S/c1-4-16(2)24-20(27)14-29-21-13-19(22-15-23-21)26-11-9-25(10-12-26)17-5-7-18(28-3)8-6-17/h5-8,13,15-16H,4,9-12,14H2,1-3H3,(H,24,27)
InChIKeyOAIBMEZCQOQLCY-UHFFFAOYSA-N
XLogP2.82
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093420
2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 95093427
N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108941820
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 95093421
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2524759
N-(2-methoxy-5-methylphenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 50841126
2-(2-amino-5-methoxyphenyl)sulfanyl-N-butan-2-ylacetamide
CID 79518792
N-butan-2-yl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 109080205
N-(2-chloro-4-methylphenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 46396815
N-butan-2-yl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 17401834
N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 3565030
N-(2-chloro-4-fluorophenyl)-2-[6-[4-(3-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 46396811

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide (CID 53136798) is N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide is CCC(C)NC(=O)CSc1cc(N2CCN(c3ccc(OC)cc3)CC2)ncn1.
What is the InChIKey of N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is OAIBMEZCQOQLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-4-16(2)24-20(27)14-29-21-13-19(22-15-23-21)26-11-9-25(10-12-26)17-5-7-18(28-3)8-6-17/h5-8,13,15-16H,4,9-12,14H2,1-3H3,(H,24,27).
What are the key properties of N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide?
N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 415.56 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 53136798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).