N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide

C17H21N5O2 — CID 137380915

IUPACN-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C(C)O)ccc1Nc1cc(N(C)C)ncn1
InChIInChI=1S/C17H21N5O2/c1-5-17(24)21-14-8-12(11(2)23)6-7-13(14)20-15-9-16(22(3)4)19-10-18-15/h5-11,23H,1H2,2-4H3,(H,21,24)(H,18,19,20)
InChIKeyBYKCGYQUSDQZKU-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.46
Rot. Bonds6

About N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide

N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide (PubChem CID 137380915) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide
PubChem CID137380915
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC NameN-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C(C)O)ccc1Nc1cc(N(C)C)ncn1
InChIInChI=1S/C17H21N5O2/c1-5-17(24)21-14-8-12(11(2)23)6-7-13(14)20-15-9-16(22(3)4)19-10-18-15/h5-11,23H,1H2,2-4H3,(H,21,24)(H,18,19,20)
InChIKeyBYKCGYQUSDQZKU-UHFFFAOYSA-N
XLogP2.46
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 137381027
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide
CID 118025209
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118029325
N-[2-[(6-aminopyrimidin-4-yl)amino]-3-methylphenyl]prop-2-enamide
CID 118029225
N-[5-(difluoromethyl)-2-ethylphenyl]prop-2-enamide
CID 176981785
N-[2-[[6-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-piperazin-1-ylphenyl]prop-2-enamide
CID 163582320
N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 160661175
N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 141498142
N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 140856204
N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide
CID 174978109
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118029214
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[6-[2-(1-methylpyrazol-3-yl)anilino]pyrimidin-4-yl]amino]-4-propan-2-yloxyphenyl]prop-2-enamide
CID 165117093

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide (CID 137380915) is N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(C(C)O)ccc1Nc1cc(N(C)C)ncn1.
What is the InChIKey of N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide?
The InChIKey is BYKCGYQUSDQZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-5-17(24)21-14-8-12(11(2)23)6-7-13(14)20-15-9-16(22(3)4)19-10-18-15/h5-11,23H,1H2,2-4H3,(H,21,24)(H,18,19,20).
What are the key properties of N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide?
N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide has a molecular weight of 327.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 137380915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).