N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide

C21H23N5O — CID 97146146

IUPACN-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide
SMILESCCNc1ncc(C(=O)N[C@H](c2cccnc2)c2cc(C)ccc2C)cn1
InChIInChI=1S/C21H23N5O/c1-4-23-21-24-12-17(13-25-21)20(27)26-19(16-6-5-9-22-11-16)18-10-14(2)7-8-15(18)3/h5-13,19H,4H2,1-3H3,(H,26,27)(H,23,24,25)/t19-/m1/s1
InChIKeyVURQHFOYGIFWSR-LJQANCHMSA-N
MW361.45 g/mol
LogP3.44
Rot. Bonds6

About N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide

N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide (PubChem CID 97146146) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide
PubChem CID97146146
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC NameN-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide
SMILESCCNc1ncc(C(=O)N[C@H](c2cccnc2)c2cc(C)ccc2C)cn1
InChIInChI=1S/C21H23N5O/c1-4-23-21-24-12-17(13-25-21)20(27)26-19(16-6-5-9-22-11-16)18-10-14(2)7-8-15(18)3/h5-13,19H,4H2,1-3H3,(H,26,27)(H,23,24,25)/t19-/m1/s1
InChIKeyVURQHFOYGIFWSR-LJQANCHMSA-N
XLogP3.44
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(R)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]benzamide
CID 95740893
N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-3,4-dimethoxybenzamide
CID 92500269
N-[(R)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-4-methoxybenzamide
CID 92500266
2-(ethylamino)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)pyrimidine-5-carboxamide
CID 72895592
N-[(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
CID 72840386
N-[(R)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-pyrrolidin-1-ylacetamide
CID 124731636
N-[(R)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 99928409
4-ethoxy-N-[(R)-(4-methylphenyl)-pyridin-3-ylmethyl]benzamide
CID 92500203
N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-methylbenzamide
CID 20897042
N-[(2,5-dimethylphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
CID 72916632
N-[(S)-(4-methylphenyl)-pyridin-3-ylmethyl]benzamide
CID 92500168
N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 96573738

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide (CID 97146146) is N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide is CCNc1ncc(C(=O)N[C@H](c2cccnc2)c2cc(C)ccc2C)cn1.
What is the InChIKey of N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide?
The InChIKey is VURQHFOYGIFWSR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N5O/c1-4-23-21-24-12-17(13-25-21)20(27)26-19(16-6-5-9-22-11-16)18-10-14(2)7-8-15(18)3/h5-13,19H,4H2,1-3H3,(H,26,27)(H,23,24,25)/t19-/m1/s1.
What are the key properties of N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide?
N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(2,5-dimethylphenyl)-pyridin-3-ylmethyl]-2-(ethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 97146146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).