2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide

C19H23ClN6O — CID 144572168

IUPAC2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide
SMILESCC(C(N)=O)c1ccccc1CCc1nc(NC(/C=C\N)=C/N)ncc1Cl
InChIInChI=1S/C19H23ClN6O/c1-12(18(23)27)15-5-3-2-4-13(15)6-7-17-16(20)11-24-19(26-17)25-14(10-22)8-9-21/h2-5,8-12H,6-7,21-22H2,1H3,(H2,23,27)(H,24,25,26)/b9-8-,14-10+
InChIKeyGQKKGCLEYSPNIW-MYSCJDEHSA-N
MW386.89 g/mol
LogP2.19
Rot. Bonds8

About 2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide

2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide (PubChem CID 144572168) has the molecular formula C19H23ClN6O and a molecular weight of 386.89 g/mol. Its IUPAC name is 2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide.

Molecular Properties

Compound Name2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide
PubChem CID144572168
Molecular FormulaC19H23ClN6O
Molecular Weight386.89 g/mol
Exact Mass386.16
IUPAC Name2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide
SMILESCC(C(N)=O)c1ccccc1CCc1nc(NC(/C=C\N)=C/N)ncc1Cl
InChIInChI=1S/C19H23ClN6O/c1-12(18(23)27)15-5-3-2-4-13(15)6-7-17-16(20)11-24-19(26-17)25-14(10-22)8-9-21/h2-5,8-12H,6-7,21-22H2,1H3,(H2,23,27)(H,24,25,26)/b9-8-,14-10+
InChIKeyGQKKGCLEYSPNIW-MYSCJDEHSA-N
XLogP2.19
TPSA132.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.89
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide?
The IUPAC name of 2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide (CID 144572168) is 2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide.
What is the SMILES notation for 2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide?
The canonical SMILES for 2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide is CC(C(N)=O)c1ccccc1CCc1nc(NC(/C=C\N)=C/N)ncc1Cl.
What is the InChIKey of 2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide?
The InChIKey is GQKKGCLEYSPNIW-MYSCJDEHSA-N. The full InChI is InChI=1S/C19H23ClN6O/c1-12(18(23)27)15-5-3-2-4-13(15)6-7-17-16(20)11-24-19(26-17)25-14(10-22)8-9-21/h2-5,8-12H,6-7,21-22H2,1H3,(H2,23,27)(H,24,25,26)/b9-8-,14-10+.
What are the key properties of 2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide?
2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide has a molecular weight of 386.89 g/mol, XLogP of 2.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[5-chloro-2-[[(1E,3Z)-1,4-diaminobuta-1,3-dien-2-yl]amino]pyrimidin-4-yl]ethyl]phenyl]propanamide is sourced from PubChem (CID 144572168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).