3-[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]-1-methyl-1-prop-2-enylurea

C26H40FN5OS — CID 155735357

IUPAC3-[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]-1-methyl-1-prop-2-enylurea
SMILES[H]/N=C(\C=C/CC(C)F)C1=C2CC(NC(=O)N(C)CC=C)CN2C(C(S/C=C\C)C(C)CC)=NC1
InChIInChI=1S/C26H40FN5OS/c1-7-13-31(6)26(33)30-20-15-23-21(22(28)12-10-11-19(5)27)16-29-25(32(23)17-20)24(18(4)9-3)34-14-8-2/h7-8,10,12,14,18-20,24,28H,1,9,11,13,15-17H2,2-6H3,(H,30,33)/b12-10-,14-8-,28-22+
InChIKeyAIMCTBJLINYRBX-ICRIYORFSA-N
MW489.71 g/mol
LogP5.56
Rot. Bonds12

About 3-[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]-1-methyl-1-prop-2-enylurea

3-[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]-1-methyl-1-prop-2-enylurea (PubChem CID 155735357) has the molecular formula C26H40FN5OS and a molecular weight of 489.71 g/mol. Its IUPAC name is 3-[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]-1-methyl-1-prop-2-enylurea.

Molecular Properties

Compound Name3-[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]-1-methyl-1-prop-2-enylurea
PubChem CID155735357
Molecular FormulaC26H40FN5OS
Molecular Weight489.71 g/mol
Exact Mass489.29
IUPAC Name3-[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]-1-methyl-1-prop-2-enylurea
SMILES[H]/N=C(\C=C/CC(C)F)C1=C2CC(NC(=O)N(C)CC=C)CN2C(C(S/C=C\C)C(C)CC)=NC1
InChIInChI=1S/C26H40FN5OS/c1-7-13-31(6)26(33)30-20-15-23-21(22(28)12-10-11-19(5)27)16-29-25(32(23)17-20)24(18(4)9-3)34-14-8-2/h7-8,10,12,14,18-20,24,28H,1,9,11,13,15-17H2,2-6H3,(H,30,33)/b12-10-,14-8-,28-22+
InChIKeyAIMCTBJLINYRBX-ICRIYORFSA-N
XLogP5.56
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.71
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-1-methyl-1-prop-2-enylurea?
The IUPAC name of 3-[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]-1-methyl-1-prop-2-enylurea (CID 155735357) is 3-[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]-1-methyl-1-prop-2-enylurea.
What is the SMILES notation for 3-[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]-1-methyl-1-prop-2-enylurea?
The canonical SMILES for 3-[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]-1-methyl-1-prop-2-enylurea is [H]/N=C(\C=C/CC(C)F)C1=C2CC(NC(=O)N(C)CC=C)CN2C(C(S/C=C\C)C(C)CC)=NC1.
What is the InChIKey of 3-[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]-1-methyl-1-prop-2-enylurea?
The InChIKey is AIMCTBJLINYRBX-ICRIYORFSA-N. The full InChI is InChI=1S/C26H40FN5OS/c1-7-13-31(6)26(33)30-20-15-23-21(22(28)12-10-11-19(5)27)16-29-25(32(23)17-20)24(18(4)9-3)34-14-8-2/h7-8,10,12,14,18-20,24,28H,1,9,11,13,15-17H2,2-6H3,(H,30,33)/b12-10-,14-8-,28-22+.
What are the key properties of 3-[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]-1-methyl-1-prop-2-enylurea?
3-[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]-1-methyl-1-prop-2-enylurea has a molecular weight of 489.71 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-1-methyl-1-prop-2-enylurea is sourced from PubChem (CID 155735357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).