[4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea

C23H36FN5OS — CID 155735353

IUPAC[4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea
SMILES[H]/N=C(\C=C/CC(C)F)C1=C2CC(CNC(N)=O)CN2C(C(S/C=C\C)C(C)CC)=NC1
InChIInChI=1S/C23H36FN5OS/c1-5-10-31-21(15(3)6-2)22-27-13-18(19(25)9-7-8-16(4)24)20-11-17(14-29(20)22)12-28-23(26)30/h5,7,9-10,15-17,21,25H,6,8,11-14H2,1-4H3,(H3,26,28,30)/b9-7-,10-5-,25-19+
InChIKeyVOKFJMDYNGBJPR-GWCKBXACSA-N
MW449.64 g/mol
LogP4.65
Rot. Bonds11

About [4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea

[4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea (PubChem CID 155735353) has the molecular formula C23H36FN5OS and a molecular weight of 449.64 g/mol. Its IUPAC name is [4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea.

Molecular Properties

Compound Name[4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea
PubChem CID155735353
Molecular FormulaC23H36FN5OS
Molecular Weight449.64 g/mol
Exact Mass449.26
IUPAC Name[4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea
SMILES[H]/N=C(\C=C/CC(C)F)C1=C2CC(CNC(N)=O)CN2C(C(S/C=C\C)C(C)CC)=NC1
InChIInChI=1S/C23H36FN5OS/c1-5-10-31-21(15(3)6-2)22-27-13-18(19(25)9-7-8-16(4)24)20-11-17(14-29(20)22)12-28-23(26)30/h5,7,9-10,15-17,21,25H,6,8,11-14H2,1-4H3,(H3,26,28,30)/b9-7-,10-5-,25-19+
InChIKeyVOKFJMDYNGBJPR-GWCKBXACSA-N
XLogP4.65
TPSA94.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea?
The IUPAC name of [4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea (CID 155735353) is [4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea.
What is the SMILES notation for [4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea?
The canonical SMILES for [4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea is [H]/N=C(\C=C/CC(C)F)C1=C2CC(CNC(N)=O)CN2C(C(S/C=C\C)C(C)CC)=NC1.
What is the InChIKey of [4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea?
The InChIKey is VOKFJMDYNGBJPR-GWCKBXACSA-N. The full InChI is InChI=1S/C23H36FN5OS/c1-5-10-31-21(15(3)6-2)22-27-13-18(19(25)9-7-8-16(4)24)20-11-17(14-29(20)22)12-28-23(26)30/h5,7,9-10,15-17,21,25H,6,8,11-14H2,1-4H3,(H3,26,28,30)/b9-7-,10-5-,25-19+.
What are the key properties of [4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea?
[4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea has a molecular weight of 449.64 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-5-fluorohex-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylurea is sourced from PubChem (CID 155735353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).