N-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium

C25H30N5OY- — CID 158123394

IUPACN-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium
SMILESCc1cnc(Nc2cc[c-]cc2)nc1Nc1cccc(NC(=O)C(C)(C)C(C)(C)C)c1.[Y]
InChIInChI=1S/C25H30N5O.Y/c1-17-16-26-23(29-18-11-8-7-9-12-18)30-21(17)27-19-13-10-14-20(15-19)28-22(31)25(5,6)24(2,3)4;/h8-16H,1-6H3,(H,28,31)(H2,26,27,29,30);/q-1;
InChIKeyUTJXZDYXQWSRHD-UHFFFAOYSA-N
MW505.46 g/mol
LogP6.08
Rot. Bonds6

About N-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium

N-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium (PubChem CID 158123394) has the molecular formula C25H30N5OY- and a molecular weight of 505.46 g/mol. Its IUPAC name is N-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium.

Molecular Properties

Compound NameN-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium
PubChem CID158123394
Molecular FormulaC25H30N5OY-
Molecular Weight505.46 g/mol
Exact Mass505.15
IUPAC NameN-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium
SMILESCc1cnc(Nc2cc[c-]cc2)nc1Nc1cccc(NC(=O)C(C)(C)C(C)(C)C)c1.[Y]
InChIInChI=1S/C25H30N5O.Y/c1-17-16-26-23(29-18-11-8-7-9-12-18)30-21(17)27-19-13-10-14-20(15-19)28-22(31)25(5,6)24(2,3)4;/h8-16H,1-6H3,(H,28,31)(H2,26,27,29,30);/q-1;
InChIKeyUTJXZDYXQWSRHD-UHFFFAOYSA-N
XLogP6.08
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.46
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
carbanide;ethane;5-methyl-2-N,4-N-diphenylpyrimidine-2,4-diamine;yttrium
CID 157300828
N-[3-[(4-anilino-5-chloropyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 175186645
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one
CID 44594831
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
2-fluoro-N-[3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146424360
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
1-[4-[[2-(4-acetylanilino)-5-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 5271605
N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane
CID 143919297
N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
CID 174897279
1-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]phenyl]-3-propan-2-ylurea
CID 129046687
N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175090668

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium?
The IUPAC name of N-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium (CID 158123394) is N-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium.
What is the SMILES notation for N-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium?
The canonical SMILES for N-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium is Cc1cnc(Nc2cc[c-]cc2)nc1Nc1cccc(NC(=O)C(C)(C)C(C)(C)C)c1.[Y].
What is the InChIKey of N-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium?
The InChIKey is UTJXZDYXQWSRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N5O.Y/c1-17-16-26-23(29-18-11-8-7-9-12-18)30-21(17)27-19-13-10-14-20(15-19)28-22(31)25(5,6)24(2,3)4;/h8-16H,1-6H3,(H,28,31)(H2,26,27,29,30);/q-1;.
What are the key properties of N-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium?
N-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium has a molecular weight of 505.46 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(anilino)-5-methylpyrimidin-4-yl]amino]phenyl]-2,2,3,3-tetramethylbutanamide;yttrium is sourced from PubChem (CID 158123394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).