[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C21H29N5O2 — CID 109362393

IUPAC[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCC(C)Nc1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)nc(C)n1
InChIInChI=1S/C21H29N5O2/c1-5-15(2)22-20-14-19(23-16(3)24-20)21(27)26-12-10-25(11-13-26)17-6-8-18(28-4)9-7-17/h6-9,14-15H,5,10-13H2,1-4H3,(H,22,23,24)
InChIKeySDJLPVPZUQCTER-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.97
Rot. Bonds6

About [6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 109362393) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is [6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID109362393
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCCC(C)Nc1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)nc(C)n1
InChIInChI=1S/C21H29N5O2/c1-5-15(2)22-20-14-19(23-16(3)24-20)21(27)26-12-10-25(11-13-26)17-6-8-18(28-4)9-7-17/h6-9,14-15H,5,10-13H2,1-4H3,(H,22,23,24)
InChIKeySDJLPVPZUQCTER-UHFFFAOYSA-N
XLogP2.97
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109362356
[6-[[(2R)-butan-2-yl]amino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 97458122
N-butan-2-yl-6-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 109094649
[4-(4-methoxyphenyl)piperazin-1-yl]-[6-(2-methylpropylamino)pyrimidin-4-yl]methanone
CID 109340279
N-butan-2-yl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 109080205
[4-(4-methoxyphenyl)piperazin-1-yl]-[6-methyl-2-(propylamino)pyrimidin-4-yl]methanone
CID 109318950
N-butan-2-yl-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
CID 109102368
[4-(4-fluorophenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109365027
[6-(4-methoxyanilino)-2-methylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367110
N-butan-2-yl-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108941820
[4-(4-methoxyphenyl)piperazin-1-yl]-(6-methylpyridazin-3-yl)methanone
CID 110705277
[2-methyl-6-(propan-2-ylamino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109360380

Frequently Asked Questions

What is the IUPAC name of [6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 109362393) is [6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is CCC(C)Nc1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)nc(C)n1.
What is the InChIKey of [6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is SDJLPVPZUQCTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-5-15(2)22-20-14-19(23-16(3)24-20)21(27)26-12-10-25(11-13-26)17-6-8-18(28-4)9-7-17/h6-9,14-15H,5,10-13H2,1-4H3,(H,22,23,24).
What are the key properties of [6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 383.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 109362393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).