4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline

C22H30N6O — CID 123709189

IUPAC4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2CCN(C(C)C)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C22H30N6O/c1-15(2)27-8-10-28(11-9-27)20-13-19(25-14-26-20)21(24)17-12-16(4-5-18(17)23)29-22(3)6-7-22/h4-5,12-15,24H,6-11,23H2,1-3H3/b24-21-
InChIKeyRTSLQGMLYRSWBR-FLFQWRMESA-N
MW394.52 g/mol
LogP2.94
Rot. Bonds6

About 4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline

4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline (PubChem CID 123709189) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline.

Molecular Properties

Compound Name4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
PubChem CID123709189
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
SMILES[H]/N=C(\c1cc(N2CCN(C(C)C)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N
InChIInChI=1S/C22H30N6O/c1-15(2)27-8-10-28(11-9-27)20-13-19(25-14-26-20)21(24)17-12-16(4-5-18(17)23)29-22(3)6-7-22/h4-5,12-15,24H,6-11,23H2,1-3H3/b24-21-
InChIKeyRTSLQGMLYRSWBR-FLFQWRMESA-N
XLogP2.94
TPSA91.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(1-methylcyclopropyl)oxy-2-(6-morpholin-4-ylpyrimidine-4-carboximidoyl)aniline
CID 123162749
methyl 4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 123322073
2-[6-[(3R)-3,4-dimethylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414414
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
8-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-1,8-diazaspiro[4.5]decan-2-one
CID 123391746
2-[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123882125
4-(1-methylcyclopropyl)oxy-2-[6-(3-methylidene-4-propylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline
CID 130414224
2-[6-[(3R)-4-(1-cyclopropylpropan-2-yl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414266
2-[6-[4-(2-fluoroethyl)-3-methylidenepiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 130414527
[4-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 123253872
N'-[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]azetidin-3-yl]methanimidamide
CID 123781352
2-[6-[4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123660661

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The IUPAC name of 4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline (CID 123709189) is 4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline.
What is the SMILES notation for 4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The canonical SMILES for 4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline is [H]/N=C(\c1cc(N2CCN(C(C)C)CC2)ncn1)c1cc(OC2(C)CC2)ccc1N.
What is the InChIKey of 4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
The InChIKey is RTSLQGMLYRSWBR-FLFQWRMESA-N. The full InChI is InChI=1S/C22H30N6O/c1-15(2)27-8-10-28(11-9-27)20-13-19(25-14-26-20)21(24)17-12-16(4-5-18(17)23)29-22(3)6-7-22/h4-5,12-15,24H,6-11,23H2,1-3H3/b24-21-.
What are the key properties of 4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline?
4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline has a molecular weight of 394.52 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylcyclopropyl)oxy-2-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]aniline is sourced from PubChem (CID 123709189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).