N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

About N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide

N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 153314205) has the molecular formula C20H23ClN6O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name	N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID	153314205
Molecular Formula	C20H23ClN6O2
Molecular Weight	415.90 g/mol
Exact Mass	415.16
IUPAC Name	N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
SMILES	[2H]c1n/c(=N\C2CCN(C(=O)c3ccc(NC(=O)C=C)cc3)C2)[nH]c(N(C)C)c1Cl
InChI	InChI=1S/C20H23ClN6O2/c1-4-17(28)23-14-7-5-13(6-8-14)19(29)27-10-9-15(12-27)24-20-22-11-16(21)18(25-20)26(2)3/h4-8,11,15H,1,9-10,12H2,2-3H3,(H,23,28)(H,22,24,25)/i11D
InChIKey	IGDHUROODAMSRL-WORMITQPSA-N
XLogP	2.07
TPSA	93.69 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.90
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide (CID 153314205) is N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is [2H]c1n/c(=N\C2CCN(C(=O)c3ccc(NC(=O)C=C)cc3)C2)[nH]c(N(C)C)c1Cl.

What is the InChIKey of N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?

The InChIKey is IGDHUROODAMSRL-WORMITQPSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c1-4-17(28)23-14-7-5-13(6-8-14)19(29)27-10-9-15(12-27)24-20-22-11-16(21)18(25-20)26(2)3/h4-8,11,15H,1,9-10,12H2,2-3H3,(H,23,28)(H,22,24,25)/i11D.

What are the key properties of N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide?

N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 415.90 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[[5-chloro-4-deuterio-6-(dimethylamino)-1H-pyrimidin-2-ylidene]amino]pyrrolidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 153314205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).