N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide

C22H31N5O2 — CID 166944076

IUPACN-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide
SMILESC/C(=N\c1c(C)ncnc1Nc1ccc(C)cc1CC(C)C)C(=O)NCCCO
InChIInChI=1S/C22H31N5O2/c1-14(2)11-18-12-15(3)7-8-19(18)27-21-20(16(4)24-13-25-21)26-17(5)22(29)23-9-6-10-28/h7-8,12-14,28H,6,9-11H2,1-5H3,(H,23,29)(H,24,25,27)/b26-17+
InChIKeyNUNDHQFJXVASHN-YZSQISJMSA-N
MW397.52 g/mol
LogP3.63
Rot. Bonds9

About N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide

N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide (PubChem CID 166944076) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide
PubChem CID166944076
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide
SMILESC/C(=N\c1c(C)ncnc1Nc1ccc(C)cc1CC(C)C)C(=O)NCCCO
InChIInChI=1S/C22H31N5O2/c1-14(2)11-18-12-15(3)7-8-19(18)27-21-20(16(4)24-13-25-21)26-17(5)22(29)23-9-6-10-28/h7-8,12-14,28H,6,9-11H2,1-5H3,(H,23,29)(H,24,25,27)/b26-17+
InChIKeyNUNDHQFJXVASHN-YZSQISJMSA-N
XLogP3.63
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide?
The IUPAC name of N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide (CID 166944076) is N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide?
The canonical SMILES for N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide is C/C(=N\c1c(C)ncnc1Nc1ccc(C)cc1CC(C)C)C(=O)NCCCO.
What is the InChIKey of N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide?
The InChIKey is NUNDHQFJXVASHN-YZSQISJMSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-14(2)11-18-12-15(3)7-8-19(18)27-21-20(16(4)24-13-25-21)26-17(5)22(29)23-9-6-10-28/h7-8,12-14,28H,6,9-11H2,1-5H3,(H,23,29)(H,24,25,27)/b26-17+.
What are the key properties of N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide?
N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide has a molecular weight of 397.52 g/mol, XLogP of 3.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-[4-methyl-6-[4-methyl-2-(2-methylpropyl)anilino]pyrimidin-5-yl]iminopropanamide is sourced from PubChem (CID 166944076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).