1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol

C21H27N5O — CID 144694890

IUPAC1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
SMILES[H]/N=C(\c1cc(N2CC(O)CC2C)ncn1)c1cc(CC2(C)CC2)ccc1N
InChIInChI=1S/C21H27N5O/c1-13-7-15(27)11-26(13)19-9-18(24-12-25-19)20(23)16-8-14(3-4-17(16)22)10-21(2)5-6-21/h3-4,8-9,12-13,15,23,27H,5-7,10-11,22H2,1-2H3/b23-20-
InChIKeyUAHSNQZTCVCFLO-ATJXCDBQSA-N
MW365.48 g/mol
LogP2.78
Rot. Bonds5

About 1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol

1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol (PubChem CID 144694890) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
PubChem CID144694890
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol
SMILES[H]/N=C(\c1cc(N2CC(O)CC2C)ncn1)c1cc(CC2(C)CC2)ccc1N
InChIInChI=1S/C21H27N5O/c1-13-7-15(27)11-26(13)19-9-18(24-12-25-19)20(23)16-8-14(3-4-17(16)22)10-21(2)5-6-21/h3-4,8-9,12-13,15,23,27H,5-7,10-11,22H2,1-2H3/b23-20-
InChIKeyUAHSNQZTCVCFLO-ATJXCDBQSA-N
XLogP2.78
TPSA99.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol?
The IUPAC name of 1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol (CID 144694890) is 1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol is [H]/N=C(\c1cc(N2CC(O)CC2C)ncn1)c1cc(CC2(C)CC2)ccc1N.
What is the InChIKey of 1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol?
The InChIKey is UAHSNQZTCVCFLO-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H27N5O/c1-13-7-15(27)11-26(13)19-9-18(24-12-25-19)20(23)16-8-14(3-4-17(16)22)10-21(2)5-6-21/h3-4,8-9,12-13,15,23,27H,5-7,10-11,22H2,1-2H3/b23-20-.
What are the key properties of 1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol?
1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol has a molecular weight of 365.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-amino-5-[(1-methylcyclopropyl)methyl]benzenecarboximidoyl]pyrimidin-4-yl]-5-methylpyrrolidin-3-ol is sourced from PubChem (CID 144694890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).