4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine

C21H30N8 — CID 172922162

IUPAC4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine
SMILESC=C1C=C(C2C=CNC(Nc3ccnn3C)=N2)C=CN1/C(CC(C)C(C)C)=N\N
InChIInChI=1S/C21H30N8/c1-14(2)15(3)12-20(27-22)29-11-8-17(13-16(29)4)18-6-9-23-21(25-18)26-19-7-10-24-28(19)5/h6-11,13-15,18H,4,12,22H2,1-3,5H3,(H2,23,25,26)/b27-20-
InChIKeyWSMALUUOBXLVIT-OOAXWGSJSA-N
MW394.53 g/mol
LogP2.90
Rot. Bonds5

About 4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine

4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine (PubChem CID 172922162) has the molecular formula C21H30N8 and a molecular weight of 394.53 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine
PubChem CID172922162
Molecular FormulaC21H30N8
Molecular Weight394.53 g/mol
Exact Mass394.26
IUPAC Name4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine
SMILESC=C1C=C(C2C=CNC(Nc3ccnn3C)=N2)C=CN1/C(CC(C)C(C)C)=N\N
InChIInChI=1S/C21H30N8/c1-14(2)15(3)12-20(27-22)29-11-8-17(13-16(29)4)18-6-9-23-21(25-18)26-19-7-10-24-28(19)5/h6-11,13-15,18H,4,12,22H2,1-3,5H3,(H2,23,25,26)/b27-20-
InChIKeyWSMALUUOBXLVIT-OOAXWGSJSA-N
XLogP2.90
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine
CID 135232912
5-butan-2-yl-4-N,4-N-diethyl-6-methyl-2-pyrazol-1-yl-2H-pyrimidine-1,4-diamine
CID 68952459
5-Cyclohexyl-4-methyl-7-methylidenepyrazolo[1,5-a]pyrimidine
CID 89058500
5-cyclohexyl-7-methylidene-4H-pyrazolo[1,5-a]pyrimidine
CID 136607764
6-[(E)-but-2-en-2-yl]-5-methyl-N-(2-methylpyrazol-3-yl)-4,5-dihydropyrimidin-2-amine
CID 145343959
5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
CID 163769091
7-methylidene-5-pentan-3-yl-4H-pyrazolo[1,5-a]pyrimidine
CID 163907633
ethane;N-hexyl-5-pentan-3-yl-5,8-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
CID 168900366
N-hexyl-5-pentan-3-yl-8H-pyrazolo[1,5-a][1,3]diazepin-8-amine
CID 169863258
(4S)-6-amino-5-methyl-4-[(2E)-2-[methylamino-[(2-methylpyrazol-3-yl)amino]methylidene]butyl]cyclohexa-1,5-diene-1-carbonitrile
CID 173698758
(2R)-6-methylidene-1-(2-methylpyrazol-3-yl)-2-propyl-5-[(2S)-pyrrolidin-2-yl]-2,3,7,8-tetrahydroazocine
CID 174088444
N-(cyclohex-3-en-1-ylmethyl)-1-methyl-1H-pyrazol-3-amine
CID 60810119

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine?
The IUPAC name of 4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine (CID 172922162) is 4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine.
What is the SMILES notation for 4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine?
The canonical SMILES for 4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine is C=C1C=C(C2C=CNC(Nc3ccnn3C)=N2)C=CN1/C(CC(C)C(C)C)=N\N.
What is the InChIKey of 4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine?
The InChIKey is WSMALUUOBXLVIT-OOAXWGSJSA-N. The full InChI is InChI=1S/C21H30N8/c1-14(2)15(3)12-20(27-22)29-11-8-17(13-16(29)4)18-6-9-23-21(25-18)26-19-7-10-24-28(19)5/h6-11,13-15,18H,4,12,22H2,1-3,5H3,(H2,23,25,26)/b27-20-.
What are the key properties of 4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine?
4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine has a molecular weight of 394.53 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine is sourced from PubChem (CID 172922162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).