2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide

C19H19N5O2 — CID 44540634

IUPAC2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2C(N)=O)c1
InChIInChI=1S/C19H19N5O2/c1-12-4-2-6-14(8-12)22-18-16(17(20)26)10-21-19(24-18)23-15-7-3-5-13(9-15)11-25/h2-10,25H,11H2,1H3,(H2,20,26)(H2,21,22,23,24)
InChIKeyDHTTWMLNYQOYTF-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.86
Rot. Bonds6

About 2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide

2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide (PubChem CID 44540634) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
PubChem CID44540634
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
SMILESCc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2C(N)=O)c1
InChIInChI=1S/C19H19N5O2/c1-12-4-2-6-14(8-12)22-18-16(17(20)26)10-21-19(24-18)23-15-7-3-5-13(9-15)11-25/h2-10,25H,11H2,1H3,(H2,20,26)(H2,21,22,23,24)
InChIKeyDHTTWMLNYQOYTF-UHFFFAOYSA-N
XLogP2.86
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
2-methyl-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 67477026
2-[2-(diaminomethylideneamino)ethylamino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 18460850
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
2-[4-(hydroxymethyl)triazol-1-yl]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 70657979
4-(3-methylanilino)-2-[[(3S)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56671791
4-(3-methylanilino)-2-[[(3S)-4-methyliminooxan-3-yl]amino]pyrimidine-5-carboxamide
CID 143890464
4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide
CID 58098627
2-(4-imino-1-pyridinyl)-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 70657945
2-[[(1R,2S)-2-amino-5,5-difluorocyclohexyl]amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 56679797
[3-[[4-(4-bromoanilino)-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methanol
CID 71163222
5-carbamoyl-2-methyl-6-(3-methylanilino)pyridine-3-carboxylic acid
CID 3077601

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide (CID 44540634) is 2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide is Cc1cccc(Nc2nc(Nc3cccc(CO)c3)ncc2C(N)=O)c1.
What is the InChIKey of 2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is DHTTWMLNYQOYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-12-4-2-6-14(8-12)22-18-16(17(20)26)10-21-19(24-18)23-15-7-3-5-13(9-15)11-25/h2-10,25H,11H2,1H3,(H2,20,26)(H2,21,22,23,24).
What are the key properties of 2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide?
2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 44540634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).