4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide

C18H22N6O2 — CID 143890464

IUPAC4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide
SMILESC/N=C1\CCOC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(C)c2)n1
InChIInChI=1S/C18H22N6O2/c1-11-4-3-5-12(8-11)22-17-13(16(19)25)9-21-18(24-17)23-15-10-26-7-6-14(15)20-2/h3-5,8-9,15H,6-7,10H2,1-2H3,(H2,19,25)(H2,21,22,23,24)/b20-14+/t15-/m1/s1
InChIKeyKNQVQXYVIRXVIE-NPQOUYBPSA-N
MW354.41 g/mol
LogP1.90
Rot. Bonds5

About 4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide

4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide (PubChem CID 143890464) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide
PubChem CID143890464
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide
SMILESC/N=C1\CCOC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(C)c2)n1
InChIInChI=1S/C18H22N6O2/c1-11-4-3-5-12(8-11)22-17-13(16(19)25)9-21-18(24-17)23-15-10-26-7-6-14(15)20-2/h3-5,8-9,15H,6-7,10H2,1-2H3,(H2,19,25)(H2,21,22,23,24)/b20-14+/t15-/m1/s1
InChIKeyKNQVQXYVIRXVIE-NPQOUYBPSA-N
XLogP1.90
TPSA114.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
4-(3-methylanilino)-2-[[(3S)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56671791
2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 44540634
2-methyl-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67477026
2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 56679797
2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 18460850
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-(oxan-4-yl)anilino]pyrimidine-5-carboxamide
CID 57471964
4-(3-aminoanilino)-2-[(2-aminocyclohexyl)amino]pyrimidine-5-carboxamide
CID 123987334
2-[(4-aminocyclohexyl)amino]-4-anilinopyrimidine-5-carboxamide
CID 66576399
2-(4-imino-1-pyridinyl)-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 70657945
5-carbamoyl-2-methyl-6-(3-methylanilino)pyridine-3-carboxylic acid
CID 3077601

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide (CID 143890464) is 4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide is C/N=C1\CCOC[C@H]1Nc1ncc(C(N)=O)c(Nc2cccc(C)c2)n1.
What is the InChIKey of 4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is KNQVQXYVIRXVIE-NPQOUYBPSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-11-4-3-5-12(8-11)22-17-13(16(19)25)9-21-18(24-17)23-15-10-26-7-6-14(15)20-2/h3-5,8-9,15H,6-7,10H2,1-2H3,(H2,19,25)(H2,21,22,23,24)/b20-14+/t15-/m1/s1.
What are the key properties of 4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide?
4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 143890464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).