[(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

C24H30Cl2F2N4O4 — CID 126627878

IUPAC[(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESC=C1N=C(N)C=CN1C1O[C@H](COC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)[C@H](O)C1(F)F
InChIInChI=1S/C24H30Cl2F2N4O4/c1-16-30-20(29)9-12-32(16)23-24(27,28)22(34)19(36-23)15-35-21(33)4-2-3-17-5-7-18(8-6-17)31(13-10-25)14-11-26/h5-9,12,19,22-23,34H,1-4,10-11,13-15H2,(H2,29,30)/t19-,22+,23?/m1/s1
InChIKeyIFSFOPXDRQYKFR-BSJAROSPSA-N
MW547.43 g/mol
LogP3.22
Rot. Bonds12

About [(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

[(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (PubChem CID 126627878) has the molecular formula C24H30Cl2F2N4O4 and a molecular weight of 547.43 g/mol. Its IUPAC name is [(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.

Molecular Properties

Compound Name[(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
PubChem CID126627878
Molecular FormulaC24H30Cl2F2N4O4
Molecular Weight547.43 g/mol
Exact Mass546.16
IUPAC Name[(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
SMILESC=C1N=C(N)C=CN1C1O[C@H](COC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)[C@H](O)C1(F)F
InChIInChI=1S/C24H30Cl2F2N4O4/c1-16-30-20(29)9-12-32(16)23-24(27,28)22(34)19(36-23)15-35-21(33)4-2-3-17-5-7-18(8-6-17)31(13-10-25)14-11-26/h5-9,12,19,22-23,34H,1-4,10-11,13-15H2,(H2,29,30)/t19-,22+,23?/m1/s1
InChIKeyIFSFOPXDRQYKFR-BSJAROSPSA-N
XLogP3.22
TPSA100.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The IUPAC name of [(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate (CID 126627878) is [(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate.
What is the SMILES notation for [(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The canonical SMILES for [(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is C=C1N=C(N)C=CN1C1O[C@H](COC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)[C@H](O)C1(F)F.
What is the InChIKey of [(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
The InChIKey is IFSFOPXDRQYKFR-BSJAROSPSA-N. The full InChI is InChI=1S/C24H30Cl2F2N4O4/c1-16-30-20(29)9-12-32(16)23-24(27,28)22(34)19(36-23)15-35-21(33)4-2-3-17-5-7-18(8-6-17)31(13-10-25)14-11-26/h5-9,12,19,22-23,34H,1-4,10-11,13-15H2,(H2,29,30)/t19-,22+,23?/m1/s1.
What are the key properties of [(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate?
[(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate has a molecular weight of 547.43 g/mol, XLogP of 3.22, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5-(4-amino-2-methylidenepyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate is sourced from PubChem (CID 126627878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).