4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine

C20H29N7O2 — CID 121292741

IUPAC4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
SMILESCCCc1cc(N2CCC[C@@H](NCC)C2)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H29N7O2/c1-3-6-14-12-19(26-10-5-7-16(13-26)22-4-2)25-20(23-14)24-15-8-9-17(21)18(11-15)27(28)29/h8-9,11-12,16,22H,3-7,10,13,21H2,1-2H3,(H,23,24,25)/t16-/m1/s1
InChIKeySIGVOUAJFKVQNB-MRXNPFEDSA-N
MW399.50 g/mol
LogP3.24
Rot. Bonds8

About 4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine

4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine (PubChem CID 121292741) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
PubChem CID121292741
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Name4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine
SMILESCCCc1cc(N2CCC[C@@H](NCC)C2)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C20H29N7O2/c1-3-6-14-12-19(26-10-5-7-16(13-26)22-4-2)25-20(23-14)24-15-8-9-17(21)18(11-15)27(28)29/h8-9,11-12,16,22H,3-7,10,13,21H2,1-2H3,(H,23,24,25)/t16-/m1/s1
InChIKeySIGVOUAJFKVQNB-MRXNPFEDSA-N
XLogP3.24
TPSA122.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine (CID 121292741) is 4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine is CCCc1cc(N2CCC[C@@H](NCC)C2)nc(Nc2ccc(N)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
The InChIKey is SIGVOUAJFKVQNB-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-3-6-14-12-19(26-10-5-7-16(13-26)22-4-2)25-20(23-14)24-15-8-9-17(21)18(11-15)27(28)29/h8-9,11-12,16,22H,3-7,10,13,21H2,1-2H3,(H,23,24,25)/t16-/m1/s1.
What are the key properties of 4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine?
4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine has a molecular weight of 399.50 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[(3R)-3-(ethylamino)piperidin-1-yl]-6-propylpyrimidin-2-yl]-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 121292741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).