2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide

C20H22N6O — CID 70832990

IUPAC2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide
SMILESCNc1cccc(Nc2ncc(C(N)=O)c(N[C@H](C)c3ccccc3)n2)c1
InChIInChI=1S/C20H22N6O/c1-13(14-7-4-3-5-8-14)24-19-17(18(21)27)12-23-20(26-19)25-16-10-6-9-15(11-16)22-2/h3-13,22H,1-2H3,(H2,21,27)(H2,23,24,25,26)/t13-/m1/s1
InChIKeyRIMDVCCAJZMRTF-CYBMUJFWSA-N
MW362.44 g/mol
LogP3.53
Rot. Bonds7

About 2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide

2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide (PubChem CID 70832990) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide
PubChem CID70832990
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide
SMILESCNc1cccc(Nc2ncc(C(N)=O)c(N[C@H](C)c3ccccc3)n2)c1
InChIInChI=1S/C20H22N6O/c1-13(14-7-4-3-5-8-14)24-19-17(18(21)27)12-23-20(26-19)25-16-10-6-9-15(11-16)22-2/h3-13,22H,1-2H3,(H2,21,27)(H2,23,24,25,26)/t13-/m1/s1
InChIKeyRIMDVCCAJZMRTF-CYBMUJFWSA-N
XLogP3.53
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

[2-acetamido-4-[[5-carbamoyl-4-[[(1R)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 71553524
2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide
CID 66841229
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719
[3-[[4-(butan-2-ylamino)-5-carbamoylpyrimidin-2-yl]amino]phenyl] methanesulfonate
CID 71554052
4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide
CID 58098627
2-[[(1S)-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 141139654
2-[3-(2-methoxypropanoylamino)anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 91053236
N-[3-[[5-acetyl-4-[[cyclopropyl(phenyl)methyl]amino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 90873122
4-[(4-anilino-5-carbamoylpyrimidin-2-yl)amino]benzoic acid
CID 143285070
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 155397763
2-[3-(hydroxymethyl)anilino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 44540634
2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-4-(3,5-dimethoxyanilino)pyrimidine-5-carboxamide
CID 59199817

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide (CID 70832990) is 2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide is CNc1cccc(Nc2ncc(C(N)=O)c(N[C@H](C)c3ccccc3)n2)c1.
What is the InChIKey of 2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide?
The InChIKey is RIMDVCCAJZMRTF-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N6O/c1-13(14-7-4-3-5-8-14)24-19-17(18(21)27)12-23-20(26-19)25-16-10-6-9-15(11-16)22-2/h3-13,22H,1-2H3,(H2,21,27)(H2,23,24,25,26)/t13-/m1/s1.
What are the key properties of 2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide?
2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide has a molecular weight of 362.44 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)anilino]-4-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 70832990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).